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 Encyclopedia of Chemical Physics and Physical Chemistry written by John H. Moore and published by CRC Press. This book was released on 2023-07-03 with total page 986 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research. For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.