Relativistic Quantum Theory Of Atoms And Molecules

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Relativistic Quantum Theory of Atoms and Molecules

Author : Ian P Grant
Publisher : Springer Science & Business Media
ISBN 13 : 0387350691
Total Pages : 800 pages
Book Rating : 4.3/5 (873 download)

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Book Synopsis Relativistic Quantum Theory of Atoms and Molecules by : Ian P Grant

Download or read book Relativistic Quantum Theory of Atoms and Molecules written by Ian P Grant and published by Springer Science & Business Media. This book was released on 2007-04-15 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.

Relativistic Quantum Chemistry

Author : Markus Reiher
Publisher : John Wiley & Sons
ISBN 13 : 3527312927
Total Pages : 780 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Relativistic Quantum Chemistry by : Markus Reiher

Download or read book Relativistic Quantum Chemistry written by Markus Reiher and published by John Wiley & Sons. This book was released on 2009-02-17 with total page 780 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists." --Book Jacket.

Relativistic Quantum Chemistry

Author : Markus Reiher
Publisher : John Wiley & Sons
ISBN 13 : 3527627499
Total Pages : 692 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Relativistic Quantum Chemistry by : Markus Reiher

Download or read book Relativistic Quantum Chemistry written by Markus Reiher and published by John Wiley & Sons. This book was released on 2009-05-13 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracï¿1⁄2s Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.

Relativistic Theory of Atoms and Molecules

Author : Pekka Pyykkö
Publisher : Springer Science & Business Media
ISBN 13 : 3642933459
Total Pages : 394 pages
Book Rating : 4.6/5 (429 download)

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Book Synopsis Relativistic Theory of Atoms and Molecules by : Pekka Pyykkö

Download or read book Relativistic Theory of Atoms and Molecules written by Pekka Pyykkö and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 394 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Recent Advances in Relativistic Molecular Theory

Author : Kimihiko Hirao
Publisher : World Scientific
ISBN 13 : 9812794905
Total Pages : 343 pages
Book Rating : 4.8/5 (127 download)

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Book Synopsis Recent Advances in Relativistic Molecular Theory by : Kimihiko Hirao

Download or read book Recent Advances in Relativistic Molecular Theory written by Kimihiko Hirao and published by World Scientific. This book was released on 2004 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the SchrAdinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20OCo25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory."

The Effects of Relativity in Atoms, Molecules, and the Solid State

Author : Stephen Wilson
Publisher : Springer Science & Business Media
ISBN 13 : 1461537029
Total Pages : 341 pages
Book Rating : 4.4/5 (615 download)

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Book Synopsis The Effects of Relativity in Atoms, Molecules, and the Solid State by : Stephen Wilson

Download or read book The Effects of Relativity in Atoms, Molecules, and the Solid State written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen a growing interest in the effects of relativity in atoms, molecules and solids. On the one hand, this can be seen as result of the growing awareness of the importance of relativity in describing the properties of heavy atoms and systems containing them. This has been fueled by the inadequacy of physical models which either neglect relativity or which treat it as a small perturbation. On the other hand, it is dependent upon the technological developments which have resulted in computers powerful enough to make calculations on heavy atoms and on systems containing heavy atoms meaningful. Vector processing and, more recently, parallel processing techniques are playing an increasingly vital role in rendering the algorithms which arise in relativistic studies tractable. This has been exemplified in atomic structure theory, where the dominant role of the central nuclear charge simplifies the problem enough to permit some prediction to be made with high precision, especially for the highly ionized atoms of importance in plasma physics and in laser confinement studies. Today's sophisticated physical models of the atom derived from quantum electrodynamics would be intractable without recourse to modern computational machinery. Relativistic atomic structure calculations have a history dating from the early attempts of Swirles in the mid 1930's but continue to provide one of the primary test beds of modern theoretical physics.

Introduction to Relativistic Quantum Chemistry

Author : Kenneth G. Dyall
Publisher : Oxford University Press
ISBN 13 : 0190286377
Total Pages : 544 pages
Book Rating : 4.1/5 (92 download)

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Book Synopsis Introduction to Relativistic Quantum Chemistry by : Kenneth G. Dyall

Download or read book Introduction to Relativistic Quantum Chemistry written by Kenneth G. Dyall and published by Oxford University Press. This book was released on 2007-04-19 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.

Introduction to the Theory of Collisions of Electrons with Atoms and Molecules

Author : S.P. Khare
Publisher : Springer Science & Business Media
ISBN 13 : 1461506115
Total Pages : 362 pages
Book Rating : 4.4/5 (615 download)

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Book Synopsis Introduction to the Theory of Collisions of Electrons with Atoms and Molecules by : S.P. Khare

Download or read book Introduction to the Theory of Collisions of Electrons with Atoms and Molecules written by S.P. Khare and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: An understanding of the collisions between micro particles is of great importance for the number of fields belonging to physics, chemistry, astrophysics, biophysics etc. The present book, a theory for electron-atom and molecule collisions is developed using non-relativistic quantum mechanics in a systematic and lucid manner. The scattering theory is an essential part of the quantum mechanics course of all universities. During the last 30 years, the author has lectured on the topics presented in this book (collisions physics, photon-atom collisions, electron-atom and electron-molecule collisions, "electron-photon delayed coincidence technique", etc.) at many institutions including Wayne State University, Detroit, MI, The University of Western Ontario, Canada, and The Meerut University, India. The present book is the outcome of those lectures and is written to serve as a textbook for post-graduate and pre-PhD students and as a reference book for researchers.

Advanced Molecular Quantum Mechanics

Author : R. Moss
Publisher : Springer Science & Business Media
ISBN 13 : 9400956886
Total Pages : 300 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis Advanced Molecular Quantum Mechanics by : R. Moss

Download or read book Advanced Molecular Quantum Mechanics written by R. Moss and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is primarily intended for graduate chemists and chemical physicists. Indeed, it is based on a graduate course that I give in the Chemistry Depart ment of Southampton University. Nowadays undergraduate chemistry courses usually include an introduction to quantum mechanics with particular reference to molecular properties and there are a number of excellent textbooks aimed specifically at undergraduate chemists. In valence theory and molecular spectroscopy physical concepts are often encountered that are normally taken on trust. For example, electron spin and the anomalous magnetic moment of the electron are usually accepted as postulates, although they are well understood by physicists. In addition, the advent of new techniques has led to experimental situations that can only be accounted for adequately by relatively sophisticated physical theory. Relativis tic corrections to molecular orbital energies are needed to explain X-ray photo electron spectra, while the use oflasers can give rise to multiphoton transitions, which are not easy to understand using the classical theory of radiation. Of course, the relevant equations may be extracted from the literature, but, if the underlying physics is not understood, this is a practice that is at best dissatisfy ing and at worst dangerous. One instance where great care must be taken is in the use of spectroscopically determined parameters to test the accuracy of elec tronic wave functions.

Relativistic Electronic Structure Theory

Author :
Publisher : Elsevier
ISBN 13 : 9780080540474
Total Pages : 804 pages
Book Rating : 4.5/5 (44 download)

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Book Synopsis Relativistic Electronic Structure Theory by :

Download or read book Relativistic Electronic Structure Theory written by and published by Elsevier. This book was released on 2004-03-05 with total page 804 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations. - Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory - Many leaders from the field of theoretical chemistry have contributed to the TCC series - Will no doubt become a standard text for scientists in this field.

Ideas of Quantum Chemistry

Author : Lucjan Piela
Publisher : Elsevier
ISBN 13 : 0080466761
Total Pages : 1122 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Ideas of Quantum Chemistry by : Lucjan Piela

Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics

Atoms and Molecules

Author : Mitchel Weissbluth
Publisher : Elsevier
ISBN 13 : 032314294X
Total Pages : 730 pages
Book Rating : 4.3/5 (231 download)

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Book Synopsis Atoms and Molecules by : Mitchel Weissbluth

Download or read book Atoms and Molecules written by Mitchel Weissbluth and published by Elsevier. This book was released on 2012-12-02 with total page 730 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atoms and Molecules describes the basic properties of atoms and molecules in terms of group theoretical methods in atomic and molecular physics. The book reviews mathematical concepts related to angular momentum properties, finite and continuous rotation groups, tensor operators, the Wigner-Eckart theorem, vector fields, and vector spherical harmonics. The text also explains quantum mechanics, including symmetry considerations, second quantization, density matrices, time-dependent, and time-independent approximation methods. The book explains atomic structure, particularly the Dirac equation in which its nonrelativistic approximation provides the basis for the derivation of the Hamiltonians for all important interactions, such as spin-orbit, external fields, hyperfine. Along with multielectron atoms, the text discusses multiplet theory, the Hartree-Fock formulation, as well as the electromagnetic radiation fields, their interactions with atoms in first and higher orders. The book explores molecules and complexes, including the Born-Oppenheimer approximation, molecular orbitals, the self-consistent field method, electronic states, vibrational and rotational states, molecular spectra, and the ligand field theory. The book can prove useful for graduate or advanced students and academicians in the field of general and applied physics.

Relativistic Theory of Atoms and Molecules II

Author : Pekka Pyykkö
Publisher : Springer Science & Business Media
ISBN 13 : 364251488X
Total Pages : 486 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis Relativistic Theory of Atoms and Molecules II by : Pekka Pyykkö

Download or read book Relativistic Theory of Atoms and Molecules II written by Pekka Pyykkö and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects are of major importance for understan- ding the properties of heavier atoms and molecules. This book is still the only comprehensive bibliography on related calculations. The material is organized by subject into ta- bles containing a concise characterization. Together with Volume I (Lecture Notes in Chemistry Vol. 41, ISBN 3-540-17167-3) the literature until 1992 is now covered and 6577 references, with titles, are given in the two books. The book will provide aconvenient reference for theoretical chemists and atomic and molecular physicists interested in the properties of heavier elements. Contents: Introduction - One-particle problems - Quantum electrodynamical effects - Multielectron atoms: methods - Multielectron atoms: results - Symmetry - Molecular calcula- tions - Solid-state theory - Relativistic effects and heavy- element chemistry - Corrections to Volume I - Some comments on notations and terminology - List of acronyms and symbols - Bibliography.

A Relativistic Treatment of Atoms and Molecules

Author : Christian Thierfelder
Publisher : Sudwestdeutscher Verlag Fur Hochschulschriften AG
ISBN 13 : 9783838122137
Total Pages : 0 pages
Book Rating : 4.1/5 (221 download)

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Book Synopsis A Relativistic Treatment of Atoms and Molecules by : Christian Thierfelder

Download or read book A Relativistic Treatment of Atoms and Molecules written by Christian Thierfelder and published by Sudwestdeutscher Verlag Fur Hochschulschriften AG. This book was released on 2010-11 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic quantum chemistry is the relativistic formulation of quantum mechanics applied to many-electron systems, that is to atoms, molecules and solids. It combines the principles of special relativity, which are obeyed by any fundamental physical theory, with the basic rules of quantum mechanics. By construction, it represents the most fundamental theory of all molecular sciences, which describes matter by the action, interaction and motion of the elementary particles. This science is of vital importance to physicists, chemists, material scientists, and biologists with a molecular view of the world. A full relativistic treatment of atoms and molecules which includes the quantization of the electromagnetic field is currently one of the most challenging tasks in electronic structure theory. Therefore, relativistic effects in atoms and molecules were studied computationally. A combination of wave function and density functional based methods within a correct relativistic framework proved necessary to achieve accurate results of various atomic and molecular properties.

Theoretical Chemistry and Physics of Heavy and Superheavy Elements

Author : U. Kaldor
Publisher : Springer Science & Business Media
ISBN 13 : 9401701059
Total Pages : 580 pages
Book Rating : 4.4/5 (17 download)

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Book Synopsis Theoretical Chemistry and Physics of Heavy and Superheavy Elements by : U. Kaldor

Download or read book Theoretical Chemistry and Physics of Heavy and Superheavy Elements written by U. Kaldor and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 580 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanics provides the fundamental theoretical apparatus for describing the structure and properties of atoms and molecules in terms of the behaviour of their fundamental components, electrons and nudeL For heavy atoms and molecules containing them, the electrons can move at speeds which represent a substantial fraction of the speed of light, and thus relativity must be taken into account. Relativistic quantum mechanics therefore provides the basic formalism for calculating the properties of heavy-atom systems. The purpose of this book is to provide a detailed description of the application of relativistic quantum mechanics to the many-body prob lem in the theoretical chemistry and physics of heavy and superheavy elements. Recent years have witnessed a continued and growing interest in relativistic quantum chemical methods and the associated computa tional algorithms which facilitate their application. This interest is fu elled by the need to develop robust, yet efficient theoretical approaches, together with efficient algorithms, which can be applied to atoms in the lower part of the Periodic Table and, more particularly, molecules and molecular entities containing such atoms. Such relativistic theories and computational algorithms are an essential ingredient for the description of heavy element chemistry, becoming even more important in the case of superheavy elements. They are destined to become an indispensable tool in the quantum chemist's armoury. Indeed, since relativity influences the structure of every atom in the Periodic Table, relativistic molecular structure methods may replace in many applications the non-relativistic techniques widely used in contemporary research.

Atoms, Molecules and Photons

Author : Wolfgang Demtröder
Publisher : Springer
ISBN 13 : 3662555239
Total Pages : 551 pages
Book Rating : 4.6/5 (625 download)

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Book Synopsis Atoms, Molecules and Photons by : Wolfgang Demtröder

Download or read book Atoms, Molecules and Photons written by Wolfgang Demtröder and published by Springer. This book was released on 2019-02-09 with total page 551 pages. Available in PDF, EPUB and Kindle. Book excerpt: This introduction to Atomic and Molecular Physics explains how our present model of atoms and molecules has been developed over the last two centuries both by many experimental discoveries and, from the theoretical side, by the introduction of quantum physics to the adequate description of micro-particles. It illustrates the wave model of particles by many examples and shows the limits of classical description. The interaction of electromagnetic radiation with atoms and molecules and its potential for spectroscopy is outlined in more detail and in particular lasers as modern spectroscopic tools are discussed more thoroughly. Many examples and problems with solutions are offered to encourage readers to actively engage in applying and adapting the fundamental physics presented in this textbook to specific situations. Completely revised third edition with new sections covering all actual developments, like photonics, ultrashort lasers, ultraprecise frequency combs, free electron lasers, cooling and trapping of atoms, quantum optics and quantum information.

Molecular Quantum Mechanics

Author : Peter W. Atkins
Publisher : Oxford University Press
ISBN 13 : 0199541426
Total Pages : 552 pages
Book Rating : 4.1/5 (995 download)

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Book Synopsis Molecular Quantum Mechanics by : Peter W. Atkins

Download or read book Molecular Quantum Mechanics written by Peter W. Atkins and published by Oxford University Press. This book was released on 2011 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.