Download or read book The Dynamics of Large Amplitude Motion in Energized Molecules written by and published by . This book was released on 2016 with total page 6 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical reactions involve large-amplitude nuclear motion along the reaction coordinate that serves to distinguish reactants from products. Some reactions, such as roaming reactions and reactions proceeding through a loose transition state, involve more than one large-amplitude degree of freedom. Because of the limitation of exact quantum nuclear dynamics to small systems, one must, in general, define the active degrees of freedom and separate them in some way from the other degrees of freedom. In this project, we use large-amplitude motion in bound model systems to investigate the coupling of large-amplitude degrees of freedom to other nuclear degrees of freedom. This approach allows us to use the precision and power of high-resolution molecular spectroscopy to probe the specific coupling mechanisms involved, and to apply the associated theoretical tools. In addition to slit-jet spectra at the University of Akron, the current project period has involved collaboration with Michel Herman and Nathalie Vaeck of the Université Libre de Bruxelles, and with Brant Billinghurst at the Canadian Light Source (CLS).

Download or read book Large Amplitude Motion in Molecules I written by Springer and published by . This book was released on 2014-01-15 with total page 188 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Large Amplitude Motion in Molecules II written by Springer and published by . This book was released on 2014-01-15 with total page 192 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Large Amplitude Motion in Molecules written by and published by . This book was released on 1979 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Large Amplitude Motion in Molecules written by Lawrence Steven Bernstein and published by . This book was released on 1974 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Large Amplitude Motion in Molecules I written by Friedrich L. Boschke and published by Springer. This book was released on 2014-04-17 with total page 182 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Large Amplitude Motion in Molecules II written by Kendall N. Houk and published by Springer. This book was released on 2013-11-20 with total page 186 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Dynamics of Coupled Large Amplitude Motions from Small Non rigid Molecules to Conjugated Polymers written by Ram S. Bhatta and published by . This book was released on 2012 with total page 177 pages. Available in PDF, EPUB and Kindle. Book excerpt: Large amplitude motions (LAMs) such as torsional and inversion motions are present in a variety of molecular systems ranging from small non-rigid molecules to polymers and play a crucial role in nuclear dynamics. This dissertation presents theoretical studies of LAM dynamics present in small molecules and polymers based on the quantum and classical approaches. On the small molecular side, high-level quantum calculations are performed to calculate high quality torsion-inversion potential energy surfaces for CH3XH2 (X=C, N, O). The torsion-inversion coupling is found to be in the range 280 [less than or equal to] V1,3 [less than or equal to] 450 cm−1. Torsion-inversion Hamiltonian is constructed and torsioninversion energy levels as well as spectroscopic parameters are calculated for these molecular species. The frequency calculation at each stationary point of the surface is performed as well as the calculation of the two-dimensional torsion-inversion force constant surface. On the polymer side, nuclear dynamics are studied performing classical molecular dynamics (MD) simulations. The force field required for the MD simulations are derived from ab initio calculations. Both static and dynamical properties of poly(3-hexylthiophene) (P3HT), a promising solar cell material, are calculated. These properties include structural parameters, density, surface tension, glass transition temperature and melting temperature.

Download or read book Large Amplitude Motion in Molecules written by and published by . This book was released on 1979 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Chemical Dynamics of Large Amplitude Motion written by [Anonymus AC08427750] and published by . This book was released on 2010 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book The Elucidation of Large Amplitude Dynamics of Small Molecules and Clusters by High Resolution Spectroscopy written by Alexander Grushow and published by . This book was released on 1994 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Wide amplitude Motion in Molecules written by Florence Jean Lin and published by . This book was released on 1984 with total page 554 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Chemical Kinetics and Dynamics written by Jeffrey I. Steinfeld and published by Pearson. This book was released on 1999 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text presents a balanced presentation of the macroscopic view of empirical kinetics and the microscopic molecular viewpoint of chemical dynamics. This second edition includes the latest information, as well as new topics such as heterogeneous reactions in atmospheric chemistry, reactant product imaging, and molecular dynamics of H + H2.

Download or read book Large Amplitude Motions Especially Isomerization and Tunneling in Polyatomic Molecule Spectra Novel Experimental Pattern Recognition and Theoretical Methods written by Robert W. Field and published by . This book was released on 1994 with total page 23 pages. Available in PDF, EPUB and Kindle. Book excerpt: Stimulated Emission Pumping (SEP) spectra of HCP imply surprisingly regular dynamics for a rigid molecule undergoing up to 300 deg bending vibrations. Optical Optical Double Resonance (OODR) spectra characterize corresponding (pi* squared reversing pi squared) doubly excited (predissociated) states of HCP and HCCH. The factors governing intensities of nominally forbidden transitions in bent yielding linear SEP spectra are analyzed; this analysis forces the conclusion that transitions into excited CH stretching levels are absent from the A (tilde)-X(tilde) SEP spectra of HCN and HCCH. All mystery transitions in Wodtke's SEP spectra of HCN are assigned. An OODR scheme has been devised for distinguishing electric dipole from magnetic dipole transitions.

Download or read book A Study of the Role of Large Amplitude Motions in Unimolecular Energy Transer Using Molecular Beam Optothermal Spectroscopy written by Carl Cameron Miller and published by . This book was released on 1995 with total page 390 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Nonlinear Dynamics of Large Amplitude Molecular Vibrations written by Craig Colwell Martens and published by . This book was released on 1987 with total page 846 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Charge and Energy Transfer Dynamics in Molecular Systems written by Volkhard May and published by John Wiley & Sons. This book was released on 2023-06-06 with total page 549 pages. Available in PDF, EPUB and Kindle. Book excerpt: Charge and Energy Transfer Dynamics in Molecular Systems Comprehensive resource offering knowledge on charge and energy transfer dynamics in molecular systems and nanostructures Charge and Energy Transfer Dynamics in Molecular Systems provides a unified description of different charge and energy transfer phenomena in molecular systems with emphasis on the theory, bridging the regimes of coherent and dissipative dynamics and thus presenting classic rate theories as well as modern treatments of ultrafast phenomena. Starting from microscopic models, the common features of the different transfer processes are highlighted, along with applications ranging from vibrational energy flow in large polyatomic molecules, the motion of protons in solution, up to the concerted dynamics of electronic and nuclear degrees of freedom in molecules and molecular aggregates. The newly revised and updated Fourth Edition contains a more detailed coverage of recent developments in density matrix theory, mixed quantum-classical methods for dynamics simulations, and a substantially expanded treatment of time-resolved spectroscopy. The book is written in an easy-to-follow style, including detailed mathematical derivations, thus making even complex concepts understandable and applicable. Charge and Energy Transfer Dynamics in Molecular Systems includes information on: Electronic and vibrational molecular states, covering molecular Schrödinger equation, Born—Oppenheimer separation and approximation, Hartree-Fock equations and other electronic structure methods Dynamics of isolated and open quantum systems, covering multidimensional wave packet dynamics, and different variants of density operator equations Interaction of molecular systems with radiation fields, covering linear and nonlinear optical response using the correlation function approach Intramolecular electronic transitions, covering optical transition and internal conversion processes Transfer processes of electrons, protons, and electronic excitation energy Providing in-depth coverage of the subject, Charge and Energy Transfer Dynamics in Molecular Systems is an essential resource for anyone working on timely problems of energy and charge transfer in physics, chemistry and biophysics as well as for all engaged in nanoscience and organic electronics.