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Theoretical Modeling Of Vibrational Spectra In The Liquid Phase
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Book Synopsis Theoretical Modeling of Vibrational Spectra in the Liquid Phase by : Martin Thomas
Download or read book Theoretical Modeling of Vibrational Spectra in the Liquid Phase written by Martin Thomas and published by . This book was released on 2017 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Theoretical Modeling of Vibrational Spectra in the Liquid Phase by : Martin Thomas
Download or read book Theoretical Modeling of Vibrational Spectra in the Liquid Phase written by Martin Thomas and published by Springer. This book was released on 2016-12-24 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data.
Book Synopsis Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations by : Jannis Samios
Download or read book Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations written by Jannis Samios and published by Springer Science & Business Media. This book was released on 2004-05-31 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the NATO Advanced Study Institute, Rhodes, Greece from 6 to 15 September 2002
Book Synopsis Theoretical Simulation of Nonlinear Spectroscopy in the Liquid Phase by : Thomas la Cour Jansen
Download or read book Theoretical Simulation of Nonlinear Spectroscopy in the Liquid Phase written by Thomas la Cour Jansen and published by TLC Publishers. This book was released on 2002 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt: PhD thesis on liquid dynamics
Book Synopsis Development of "first Principles" Methods for Modeling Vibrational Spectra in Condensed Phases by : Gregory R. Medders
Download or read book Development of "first Principles" Methods for Modeling Vibrational Spectra in Condensed Phases written by Gregory R. Medders and published by . This book was released on 2015 with total page 142 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to the sensitivity of molecular vibrational frequencies and intensities on the surrounding environment, vibrational spectroscopies in principle enable the study of solvation structure and dynamics. Connecting the observed spectral features to a molecular-level picture is, however, often non-trivial. While computer simulations of molecular dynamics represent a potentially powerful tool for developing this molecular-level understanding, the accurate simulation of vibrational spectroscopies in condensed phases poses significant challenges due to the sensitivity of the spectra on both the underlying molecular interactions and the difficulty of obtaining a (statistically meaningful) treatment of the quantum dynamics. In this work, we begin by assessing the ability of different molecular models to reproduce thousands of reference two- and three-body interaction energies calculated at the current "gold standard" level of electronic structure theory, CCSD(T). As described in Chapter 2, these results led us to develop a potential energy surface, named MB-pol, that was fitted exclusively to large datasets of CCSD(T) many-body interaction energies. Crucially, MB-pol was designed to be computationally tractable for condensed phase simulations without sacrificing accuracy. MB-pol reproduces experimental measurements of small cluster properties, as well as thermodynamic and dynamical properties of bulk water at ambient conditions, without containing any empirically derived parameters (Chapter 3). However, unlike the electronic structure calculations to which it is fitted, the MB- pol PES contains no explicit knowledge of the electron distribution, which is required for the calculation of vibrational spectra. To this end, in Chapter 4 we demonstrate that the many-body expansions of the dipole and polarizability also converge for water. Based on this finding, in Chapter 5 we introduce many-body models for the dipole moment and polarizability of water, allowing us to rigorously model IR and Raman spectra from "first principles," through the respective (approximate) quantum time correlation functions. In Chapter 6, we disentangle the contributions of the potential energy and dipole moment surfaces to the IR activity of liquid water. Finally, we conclude in Chapter 7 by reflecting on possible future applications, including the application of the MB-MD approach to the calculation of nonlinear vibrational spectra.
Book Synopsis Vibrational Dynamics Of Molecules by : Joel M Bowman
Download or read book Vibrational Dynamics Of Molecules written by Joel M Bowman and published by World Scientific. This book was released on 2022-06-14 with total page 603 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.
Book Synopsis New Approaches to Problems in Liquid State Theory by : Carlo Caccamo
Download or read book New Approaches to Problems in Liquid State Theory written by Carlo Caccamo and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 527 pages. Available in PDF, EPUB and Kindle. Book excerpt: The theory of simple and complex fluids has made considerable recent progress, due to the emergence of new concepts and theoretical tools, and also to the availability of a large body of new experimental data on increas ingly complex systems, as well as far-reaching methodological developments in numerical simulations. This AS! aimed at providing a comprehensive overview of the most significant theoretical developments, supplemented by a few presentations of cutting-edge simulation and experimental work. The impact of the Institute in the overall landscape of Statistical Mechanics received an important recognition with its inclusion in the list of satellite events of STATPHYS20, the triennal international conference on Statistical Physics held in Paris in July 1998. These Proceedings contain the texts of the 13 Lecture Courses and 9 Invited Seminars delivered at Patti. Two clear trends emerge from these Proceedings: first, the diversity of new and unexpected theoretical results relating to classic models of liq uids, which have recently been subjected to fresh scrutiny; and secondly the parallel emergence of new concepts, models and methods, aimed at investigating complex fluids and phenomena, like the phase behaviour of fluids in pores, macromolecular assemblies, and the glass transition. Many of the new tools have their roots in traditional liquid state theory, and, in conjunction with fresh input from related fields, allow it wider applicability.
Book Synopsis Theoretical Analysis of Structure and Vibrational Spectra by : Sapna Pathak
Download or read book Theoretical Analysis of Structure and Vibrational Spectra written by Sapna Pathak and published by LAP Lambert Academic Publishing. This book was released on 2012 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is used in a number of different ways. One particularly important way is to model a molecular system prior to synthesizing that molecule in the laboratory. A second use of computational chemistry is in understanding a problem more completely. There are some properties of a molecule that can be obtained computationally more easily than by experimental means. There are also insights into molecular bonding, which can be obtained from the results of computations that cannot be obtained from any experimental method. Present work highlights complete normal mode analysis, Phonon dispersion, potential energy distribution(PED) of some substituted polyacetylenes.Considering their potential applications in harmonic generation, amplitude and phase modulation, switching and other optical signal processing devices, nonlinear materials are chosen for study of geometry optimization, electrostatic potential, band gap, interpretation IR and Raman activity, natural bond orbital analysis (NBO) and HOMO-LUMO using density functional theory.
Book Synopsis A Theoretical Description of the Vibrational Spectroscopy of Liquids by : Heather L. Ahlborn
Download or read book A Theoretical Description of the Vibrational Spectroscopy of Liquids written by Heather L. Ahlborn and published by . This book was released on 2002 with total page 226 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Liquids: New Perspectives in Physics and Chemistry by : José Teixeira
Download or read book Molecular Liquids: New Perspectives in Physics and Chemistry written by José Teixeira and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: In its combination of an advanced teaching standpoint with an emphasis on new perspectives and recent advances in the study of liquids formed by simple molecules, Molecular Liquids: New Perspectives in Physics and Chemistry provides a clear, understandable guide through the complexities of the subject. A wide range of topics is covered in the areas of intermolecular forces, statistical mechanics, the microscopic dynamics of simple liquids, thermodynamics of solutions, nonequilibrium molecular dynamics, molecular models for transport and relaxation in fluids, liquid simulations, statistical band shape theories, conformational studies, fast-exchange dynamics, and hydrogen bonding. The experimental techniques covered include: neutron scattering, X-ray diffraction, IR, Raman, NMR, quasielastic neutron scattering, and high-precision, time-resolved coherent Raman spectroscopy.
Book Synopsis Vibrational Spectroscopy of Water in the Bulk and at the Liquid/vapor Interface by : Benjamin M. Auer
Download or read book Vibrational Spectroscopy of Water in the Bulk and at the Liquid/vapor Interface written by Benjamin M. Auer and published by . This book was released on 2008 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Vibrational Spectroscopy of Molecular Liquids and Solids by : S. Bratos
Download or read book Vibrational Spectroscopy of Molecular Liquids and Solids written by S. Bratos and published by Springer. This book was released on 1980-06-30 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book has its or1g1n in a NATO Summer School organized from June 25 to July 7 1979, in Menton, France. The purpose of this School was a comparative study of the various aspects of vibra tional spectroscopy in molecular liquids and solids. This field has been rapidly expanding in the last decade; unfortunately, its development took place independently for liquids and for solids. In these circumstances, the comparison of the basic concepts and techniques used in these two branches of physics appeared as a necessity. The lectures given at the Menton Advanced Study Institute, as well as the exceptionally fruitful and lively discussions which followed them confirmed this point of view. The need of putting together these lectures, in the form of a monograph, clearly appeared during the ASI and the lecturers accepted to write down the material they presented at the Institute, improved thanks to the remarks of the participants. It is the result of this collective work which appears in the familiar Plenum Series.
Book Synopsis Theoretical Vibrational Spectroscopy of the E3B (explicit Three-body) Water Model and Evidence for a Liquid-liquid Critical Point in Supercooled Water Within this Model by :
Download or read book Theoretical Vibrational Spectroscopy of the E3B (explicit Three-body) Water Model and Evidence for a Liquid-liquid Critical Point in Supercooled Water Within this Model written by and published by . This book was released on 2016 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Water, one of the most common substances on earth, is of tremendous importance for our daily life and many disciplines of science. Despite its simple molecular structure, water is very complicated and has many anomalies in condensed phases, mostly due to its vast and continuously changing hydrogen-bonding network. Experimentally, vibrational spectroscopy, especially in the OH bond stretch frequency region, is an ideal tool to investigate the microscopic structure and dynamics of this network. However, the interpretation of the experimental measurements usually needs the assistance of theoretical calculation. This thesis presents our recent work in simulating linear and non-linear vibrational spectroscopy of liquid water in diverse environments using a novel model. We believe our results provide new insights into this important and interesting field. In this thesis, we use a newly developed water model, named E3B, which explicitly includes three-body interaction terms in its Hamiltonian. We begin with the simulation of the two-dimensional sum frequency generation spectroscopy at the water/vapor interface. The result reveals the slow hydrogen-bond switching dynamics at the water liquid/vapor interface. Then we evaluate the E3B model by comparing the temperature dependence of the theoretical non-linear vibrational spectra to experimental data. The result shows that the E3B model outperforms other commonly used models in terms of the microscopic dynamics of liquid water in a wide temperature range. Next, we propose a spectroscopic map for the water bend mode, and use it to study the vibrational spectra of this mode in the bulk liquid and the surface. The result has a reasonable agreement with the experimental data. We suggest that the bend mode, although studied less often than the OH-stretch mode, provides complementary information about the microscopic structure of water. At last, we discuss another interesting topic, which is the proposed liquid-liquid critical point of supercooled water. Using microseconds long simulation, we find evidence for the existence of a LLCP within the E3B model. We rationalize the result of our simulation by connecting this proposed critical point to the kink in the homogeneous nucleation line.
Book Synopsis Theoretical Rotational-vibrational Spectroscopy of Water by :
Download or read book Theoretical Rotational-vibrational Spectroscopy of Water written by and published by . This book was released on 2009 with total page 514 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Predicted vibrational spectra at different theoretical levels by : Yaoming Xie
Download or read book Predicted vibrational spectra at different theoretical levels written by Yaoming Xie and published by . This book was released on 1988 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Theoretical Investigation of the Vibrational Spectroscopic Signatures of Ion-water Clusters and Peptide-water Clusters by : Xijun Wang
Download or read book Theoretical Investigation of the Vibrational Spectroscopic Signatures of Ion-water Clusters and Peptide-water Clusters written by Xijun Wang and published by . This book was released on 2016 with total page 135 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this work is to develop theoretical approaches to compute vibrational spectra beyond the harmonic approximation and to investigate the performance of the self-consistent-charge density-functional tight-binding model (SCC-DFTB) in studying the vibrational spectra of large systems. For this purpose, vibrational spectra of ion-water clusters and peptide-water clusters are computed from molecular dynamics (MD) simulations using the Fourier transform of the autocorrelation function of the dipole moment (FTACF). The performance of the SCC-DFTB model is evaluated by comparing computed spectra with available experimental results and ab initio or first-principles results. There are four distinct aspects to this work: (1) To demonstrate how the FTACF approach overcomes the limitations of the harmonic approximation, vibrational spectra of the ?Zundel ion?, the protonated water dimer, are computed from ab initio MD simulations based on second-order Møller–Plesset (MP2) Perturbation Theory. The splitting of the band of the proton transfer mode is well reproduced, and its coupling with other modes is characterized by examining the correlation spectra of a combination of selected internal coordinates. Computed spectra at different temperatures further confirm the ability of the approach to unveil temperature-dependent features of vibrational modes coupling. (2) To confirm the spectral signature of ?free water? at the surface of aqueous droplets seeded by sulfate ions proposed by experimentalists, theoretical vibrational spectra of sulfate-water clusters are generated using the SCC-DFTB model. Computed spectra not only reproduce the spectral signature of free surface water molecules, hence confirming the hypothesis, but also reveal the distance within which the sulfate ion may affect the structure and dynamics of water molecules in the gas phase, within the accuracy of the approximate model employed and the possible limitations of conformational sampling. (3) To investigate the hydration effect on the CN stretch band of the guanidinium ion, vibrational spectra of guanidinium-water clusters are obtained with the SCC-DFTB model. Computed spectra reveal a redshift in the band position, in agreement with ab initio calculations of harmonic frequencies. The SCC-DFTB spectra are also in good agreement with those obtained from Car-Parrinello molecular dynamics (CPMD) simulations employing more rigorous density-functional theory (DFT). (4) To validate the suitability of the approach to describe the interactions and dynamics of peptide-water binary systems, vibrational spectra of several model clusters containing prototype peptides are generated from MD simulations at different temperatures, with the ultimate goal of gaining insight into solvation effects on the spectra of hydrated proteins. Computed spectra are in excellent agreement with available experimental results and reported theoretical results. Altogether, these findings not only shed light onto understanding the properties of ion-water and peptide-water clusters, but also validate an efficient approach to compute vibrational spectra of large systems with satisfactory performance and accuracy.
Book Synopsis Theoretical Study of Single-molecule Spectroscopy and Vibrational Spectroscopy in Condensed Phases by : Shilong Yang
Download or read book Theoretical Study of Single-molecule Spectroscopy and Vibrational Spectroscopy in Condensed Phases written by Shilong Yang and published by . This book was released on 2005 with total page 279 pages. Available in PDF, EPUB and Kindle. Book excerpt: (Cont.) To interpret the fluorescence measurements of the mechanical properties of double-stranded DNA, a worm-like chain model is used as a first-principle model to study double-stranded DNA under hydrodynamic flows. The second part of the thesis concentrates on nonperturbative vibrational energy relaxation (VER) effects of vibrational line shapes. In general, nonperturbative and non-Markovian VER effects are demonstrated more strongly on nonlinear vibrational line shapes than on linear absorption.