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Theoretical Studies On The Properties And Dynamics Of Electronic Excited States
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Book Synopsis Theoretical Studies on the Properties and Dynamics of Electronic Excited States by : Diptarka Hait
Download or read book Theoretical Studies on the Properties and Dynamics of Electronic Excited States written by Diptarka Hait and published by . This book was released on 2016 with total page 106 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecules are rarely found in electronic excited states under standard conditions but such states play a major role in chemical reactions. Computational prediction of properties of such states is hard with standard DFT protocols, as made evident by the failure of linear response TDDFT in predicting energies of charge-transfer excited states with semi-local functionals. Condensed phase dynamics of excited states are even more intractable on account of the computational cost scaling exponentially with the number of condensed phase particles under consideration. However, it is still possible to develop cheap but accurate approximations for properties and dynamics of excited states, and herein we describe some of the methods developed by us along those directions. We first demonstrate that restricted open shell Kohn-Sham (ROKS) calculations with semi-local hybrid functionals give good agreement with experimental absorption energies, emission energies, zero-zero transition energies and singlet-triplet gaps of CT states-unlike TDDFT, which significantly underestimates energy gaps. We then show that is possible to compute the effects of conical intersections on non-adiabatic dynamics of chemical systems by deriving perturbative memory kernels for the linear vibronic coupling model, and employing them to calculate the population dynamics of the Fe(II)-Fe(III) self-exchange reaction. Finally, we present a relationship between perturbation theory traces of the spin-boson model that allows us to obtain the exact solution with arbitrary initial harmonic bath state in the slow bath limit. We then attempt to generalize it to multiple states, and devise a similar trace relationship which makes it trivial to write down closed form expressions for populations and kernels to arbitrary order for any n level system.
Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González
Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2021-02-01 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Book Synopsis Hydrogen Bonding and Transfer in the Excited State by : Ke-Li Han
Download or read book Hydrogen Bonding and Transfer in the Excited State written by Ke-Li Han and published by John Wiley & Sons. This book was released on 2011-03-16 with total page 1229 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives an extensive description of the state-of-the-art in research on excited-state hydrogen bonding and hydrogen transfer in recent years. Initial chapters present both the experimental and theoretical investigations on the excited-state hydrogen bonding structures and dynamics of many organic and biological chromophores. Following this, several chapters describe the influences of the excited-state hydrogen bonding on various photophysical processes and photochemical reactions, for example: hydrogen bonding effects on fluorescence emission behaviors and photoisomerization; the role of hydrogen bonding in photosynthetic water splitting; photoinduced electron transfer and solvation dynamics in room temperature ionic liquids; and hydrogen bonding barrier crossing dynamics at bio-mimicking surfaces. Finally, the book examines experimental and theoretical studies on the nature and control of excited-state hydrogen transfer in various systems. Hydrogen Bonding and Transfer in the Excited State is an essential overview of this increasingly important field of study, surveying the entire field over 2 volumes, 40 chapters and 1200 pages. It will find a place on the bookshelves of researchers in photochemistry, photobiology, photophysics, physical chemistry and chemical physics.
Book Synopsis Theoretical Studies of Excited State Dynamics in Semiconductor Materials by : Jin Liu
Download or read book Theoretical Studies of Excited State Dynamics in Semiconductor Materials written by Jin Liu and published by . This book was released on 2016 with total page 134 pages. Available in PDF, EPUB and Kindle. Book excerpt: "The motivation of this research work is to investigate excited state dynamics of semiconductor systems using quantum computational techniques. The detailed ultrafast photoinduced processes, such as charge recombination, charge relaxation, energy/charge transfer, etc., sometimes cannot be fully addressed by spectroscopy experiments. The nonadiabatic molecular dynamics (NAMD), on the other hand, provides critical insights into the complex processes. In this thesis, we apply the NAMD simulation method to various semiconductor systems, ranging from bulk crystals, nanoparticles to clusters, to study the electronic and optical properties of semiconductors. The first chapter outlines important concepts in excited states dynamics and semiconductor disciplinary. The second chapter explains the theoretical methodology related to the research work, including approximations, computational methods and simulation details, etc. Starting from chapter three to chapter six, we present a comprehensive study focusing on silicon clusters, cadmium selenide quantum dots, cycloparaphenylenes and perovskites. Potential applications include solar harvesting, photoluminescence, energy transfer, etc."--Page v.
Book Synopsis Towards Accurate and Efficient Description of Excited States by : Bo Peng
Download or read book Towards Accurate and Efficient Description of Excited States written by Bo Peng and published by . This book was released on 2016 with total page 130 pages. Available in PDF, EPUB and Kindle. Book excerpt: The microscopic and molecular-level characterization and understanding of excited states properties and dynamics plays an important role in modern scientic research. Tremendous examples can be found in photovoltaics, photocatalysis, spintronics, and plasmonics. Over the past several decades, despite progress towards this direction through experimental approaches, such as crystallography and spectroscopy, it is important to realize that many chemical transformations, especially when associated with excited states, are still dicult to be precisely detected and accurately characterized in experiments. One typical example is optically forbidden (dark) states, which are experimentally barely accessible, but very often determine the excited state dynamics. Fortunately, quantum chemical calculations of such excited states are usually able to provide accurate and predictive information, and do indeed contribute to the fundamental understanding of excited state properties and dynamics. To describe excited states properly with quantum mechanics, essentially, one needs to adopt a quantum chemical method that is able to describe electron correlations towards "chemical accuracy" (1 kcal/mol). Among all available quantum chemical methods, the density functional theory/time-dependent density functional theory (DFT/TDDFT) are extremely popular. Their favorable trade-off between accuracy and computational cost has made them standard technique in most branches of chemistry and materials science. However, DFT/TDDFT results depend on the specic exchange-correlation (XC) functional adopted. The wave-function-based ab initio methods, on the other hand, can be systematically improved to provide reliable results. A typical example is the coupled-cluster (CC) model, in which various correlation effects can be categorized according to the rank of excitations included in the approximate form of the cluster and excitation operators, and its accuracy can then be systematically improved by including higher excitations explicitly or perturbatively. In particular, the CC model with single and double excitations corrected by perturbative triples, a.k.a. CCSD(T), has been recognized as the "gold standard" for computational chemistry. However, these wave-function-based methods always suffered from very high computational cost (e.g. the canonical procedure of CCSD(T) scales as O(N7) with N the number of basis functions representing system size), which precludes them from being applied to large systems. The main objective of this work is to develop quantum chemical methods that provide better trade-off between accuracy and eciency for the description of electron correlations in some electron excitation scenarios where conventional methods may encounter problems. Several newly developed approximations and algorithms based on DFT, TDDFT, and CC will be presented in the following chapters. The applications of these methods include the computations of excitation energy, excited state wave function, and excited state dynamics. The structure of this thesis is as follows. In Chapter 1, the theoretical background of quantum chemical methods for the study of excited states is given. The emphasis is on DFT, TDDFT and CC. Chapter 2 describes a guided self-consistent-field (SCF) method developed in this work. The working procedure of this method is presented within DFT framework. The application of this method to the computation of the d-d transition energies in some metal complexes is discussed. In Chapter 3, a factorization method is introduced to deal with states coupling driven by pure electron-electron interaction. In combination with DFT and TDDFT technique, its application in estimating the transition rate of a spin- fliped Auger process in large CdSe quantum dots is discussed. Chapter 4 discusses the real-time TDDFT method. The case study is focusing on the exciton dynamics in a two-silver-atomic-chain prototype system that goes beyond the capability of canonical models of electronic energy transfer. In Chapter 5 a variant of the equation-of-motion CC (EOM-CC) method aiming at solving interior eigenpairs of the EOM Hamiltonian matrix is discussed. A benchmark of this method is done by computing the K-edge core excitation energies of carbon, oxygen, nitrogen, and sulfur in some molecules.
Book Synopsis Nonadiabatic Transition by : Hiroki Nakamura
Download or read book Nonadiabatic Transition written by Hiroki Nakamura and published by World Scientific. This book was released on 2012 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology, such as molecular dynamics, energy relaxation, chemical reaction, and electron and proton transfer. Control of molecular processes by laser fields is also an example of time-dependent nonadiabatic transition. In this new edition, the original chapters are updated to facilitate enhanced understanding of the concept and applications. Three new chapters OCo comprehension of nonadiabatic chemical dynamics, control of chemical dynamics, and manifestation of molecular functions OCo are also added.
Book Synopsis Excitation Energies and Properties of Open-Shell Singlet Molecules by : Masayoshi Nakano
Download or read book Excitation Energies and Properties of Open-Shell Singlet Molecules written by Masayoshi Nakano and published by Springer. This book was released on 2014-08-02 with total page 129 pages. Available in PDF, EPUB and Kindle. Book excerpt: This brief investigates the diradical character, which is one of the ground-state chemical indices for "bond weakness" or "electron correlation" and which allows researchers to explore the origins of the electron-correlation-driven physico-chemical phenomena concerned with electronic, optical and magnetic properties as well as to control them in the broad fields of physics and chemistry. It then provides the theoretical fundamentals of ground and excited electronic structures of symmetric and asymmetric open-shell molecular systems by using model molecular systems. Moreover, it presents the theoretical design guidelines for a new class of open-shell singlet molecular systems for nonlinear optics (NLO) and singlet fission.
Book Synopsis Theoretical Studies of Excited State Dynamics in Disordered Condensed Phase Systems by : Roger Fredric Loring
Download or read book Theoretical Studies of Excited State Dynamics in Disordered Condensed Phase Systems written by Roger Fredric Loring and published by . This book was released on 1984 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Iridium(III) in Optoelectronic and Photonics Applications by : Eli Zysman-Colman
Download or read book Iridium(III) in Optoelectronic and Photonics Applications written by Eli Zysman-Colman and published by John Wiley & Sons. This book was released on 2017-03-03 with total page 736 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fundamental photophysical properties of iridium(III) materials make this class of materials the pre-eminent transition metal complex for use in optoelectronic applications. Iridium(III) in Optoelectronic and Photonics Applications represents the definitive account of photoactive iridium complexes and their use across a wide variety of applications. This two-volume set begins with an overview of the synthesis of these complexes and discusses their photophysical properties. The text highlights not only mononuclear complexes but also the properties of multinuclear and polymeric iridium-based materials and the assembly of iridium complexes into larger supramolecular architectures such as MOFs and soft materials. Chapters devoted to the use of these iridium-based materials in diverse optoelectronic applications follow, including: electroluminescent devices such as organic light emitting diodes (OLEDs) and light-emitting electrochemical cells (LEECs); electrochemiluminescence (ECL); bioimaging; sensing; light harvesting in the context of solar cell applications; in photoredox catalysis and as components for solar fuels. Although primarily targeting a chemistry audience, the wide applicability of these compounds transcends traditional disciplines, making this text also of use to physicists, materials scientists or biologists who have interests in these areas.
Book Synopsis Excited States in Quantum Chemistry by : Cleanthes A. Nicolaides
Download or read book Excited States in Quantum Chemistry written by Cleanthes A. Nicolaides and published by . This book was released on 1979 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Controlling the Quantum World by : National Research Council
Download or read book Controlling the Quantum World written by National Research Council and published by National Academies Press. This book was released on 2007-06-21 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: As part of the Physics 2010 decadal survey project, the Department of Energy and the National Science Foundation requested that the National Research Council assess the opportunities, over roughly the next decade, in atomic, molecular, and optical (AMO) science and technology. In particular, the National Research Council was asked to cover the state of AMO science, emphasizing recent accomplishments and identifying new and compelling scientific questions. Controlling the Quantum World, discusses both the roles and challenges for AMO science in instrumentation; scientific research near absolute zero; development of extremely intense x-ray and laser sources; exploration and control of molecular processes; photonics at the nanoscale level; and development of quantum information technology. This book also offers an assessment of and recommendations about critical issues concerning maintaining U.S. leadership in AMO science and technology.
Book Synopsis Modern Electronic Structure Theory by : D. R. Yarkony
Download or read book Modern Electronic Structure Theory written by D. R. Yarkony and published by World Scientific. This book was released on 1995 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Download or read book Energy Research Abstracts written by and published by . This book was released on 1995 with total page 782 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Grants and Awards for the Fiscal Year Ended ... by : National Science Foundation (U.S.)
Download or read book Grants and Awards for the Fiscal Year Ended ... written by National Science Foundation (U.S.) and published by . This book was released on 1981 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Postdoctoral Research Fellowship Opportunities by : National Institutes of Health (U.S.)
Download or read book Postdoctoral Research Fellowship Opportunities written by National Institutes of Health (U.S.) and published by . This book was released on 1995 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Structures and Conformations of Non-Rigid Molecules by : J. Laane
Download or read book Structures and Conformations of Non-Rigid Molecules written by J. Laane and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt: From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in recent years has a coherent picture of the energetics and dynamics of the conformational changes inherent in non-rigid (and semi-rigid) molecules begun to emerge. Advances have been made in a number of different experimental areas: vibrational (infrared and Raman) spectroscopy, rotational (microwave) spectroscopy, electron diffraction, and, most recently, laser techniques probing both the ground and excited electronic states. Theoretically, the proliferation of powerful computers coupled with scientific insight has allowed both empirical and ab initio methods to increase our understanding of the forces responsible for the structures and energies of non-rigid systems. The development of theory (group theoretical methods and potential energy surfaces) to understand the unique characteristics of the spectra of these floppy molecules has also been necessary to reach our present level of understanding. The thirty chapters in this volume contributed by the key speakers at the Workshop are divided over the various areas. Both vibrational and rotational spectroscopy have been effective at determining the potential energy surfaces for non-rigid molecules, often in a complementary manner. Recent laser fluorescence work has extended these types of studies to electronic excited states. Electronic diffraction methods provide radial distribution functions from which both molecular structures and compositions of conformational mixtures can be found. Ab initio calculations have progressed substantially over the past few years, and, when carried out at a sufficiently high level, can accurately reproduce (or predict ahead of time) experimental findings. Much of the controversy of the ARW related to the question of when an ab initio is reliable. Since the computer programs are readily available, many poor calculations have been carried out. However, excellent results can be obtained from computations when properly done. A similar situation exists for experimental analyses. The complexities of non-rigid molecules are many, but major strides have been taken to understand their structures and conformational processes.
