Reaction Dynamics and Statistical Mechanics of the Preparation of Highly Excited States by Intense Infrared Radiation

2007 ◽  
pp. 395-473 ◽  
Author(s):  
Martin Quack
Keyword(s):  
Statistical Mechanics ◽  
Excited States ◽  
Infrared Radiation ◽  
Reaction Dynamics

scholarly journals Themis: A Software to Assess Association Free Energies via Direct Estimative of Partition Functions

2020 ◽  
Author(s):  
Felippe Mariano Colombari ◽  
Asdrubal Lozada-Blanco ◽  
Kalil Bernardino ◽  
Weverson Gomes ◽  
André Farias de Moura
Keyword(s):  
Phase Space ◽  
Statistical Mechanics ◽  
Excited States ◽  
Surface Adsorption ◽  
Chiral Discrimination ◽  
Partition Functions ◽  
Computer Implementation ◽  
Free Energies ◽  
Electronic Excited States ◽  
Discrete Grid

<div>We present the program <i>Themis</i> - a computer implementation of a standard statistical mechanics framework to compute free energies, average energies and entropic contributions for association processes of two atom-based structures. The partition functions are computed analytically using a discrete grid in the phase space, whose size and degree of coarseness can be controlled to allow efficient calculations and to achieve the desired level of accuracy. With this strategy, applications ranging from molecular recognition, chiral discrimination, surface adsorption and even the interactions involving molecules in electronic excited states can be handled.</div>

DENATURATION AND EXCITED STATES OF SHORT DNAs

1999 ◽  
Vol 13 (24) ◽  
pp. 859-863
Author(s):  
SU-LONG NYEO ◽  
I-CHING YANG
Keyword(s):  
Hydrogen Bonds ◽  
Statistical Mechanics ◽  
Finite Number ◽  
Excited States

The statistical mechanics of a finite number of hydrogen bonds in very short DNAs is studied in the Peyrard–Bishop model with an estimate on the significance of the excited states of DNA.

scholarly journals Themis: A Software to Assess Association Free Energies via Direct Estimative of Partition Functions

2020 ◽  
Author(s):  
Felippe Mariano Colombari ◽  
Asdrubal Lozada-Blanco ◽  
Kalil Bernardino ◽  
Weverson Gomes ◽  
André Farias de Moura
Keyword(s):  
Phase Space ◽  
Statistical Mechanics ◽  
Excited States ◽  
Surface Adsorption ◽  
Chiral Discrimination ◽  
Partition Functions ◽  
Computer Implementation ◽  
Free Energies ◽  
Electronic Excited States ◽  
Discrete Grid

<div>We present the program <i>Themis</i> - a computer implementation of a standard statistical mechanics framework to compute free energies, average energies and entropic contributions for association processes of two atom-based structures. The partition functions are computed analytically using a discrete grid in the phase space, whose size and degree of coarseness can be controlled to allow efficient calculations and to achieve the desired level of accuracy. With this strategy, applications ranging from molecular recognition, chiral discrimination, surface adsorption and even the interactions involving molecules in electronic excited states can be handled.</div>

scholarly journals Themis: A Software to Assess Association Free Energies via Direct Estimative of Partition Functions

2020 ◽  
Author(s):  
Felippe Mariano Colombari ◽  
Asdrubal Lozada-Blanco ◽  
Kalil Bernardino ◽  
Weverson Gomes ◽  
André Farias de Moura
Keyword(s):  
Phase Space ◽  
Statistical Mechanics ◽  
Excited States ◽  
Surface Adsorption ◽  
Chiral Discrimination ◽  
Partition Functions ◽  
Computer Implementation ◽  
Free Energies ◽  
Electronic Excited States ◽  
Discrete Grid

<div>We present the program <i>Themis</i> - a computer implementation of a standard statistical mechanics framework to compute free energies, average energies and entropic contributions for association processes of two atom-based structures. The partition functions are computed analytically using a discrete grid in the phase space, whose size and degree of coarseness can be controlled to allow efficient calculations and to achieve the desired level of accuracy. With this strategy, applications ranging from molecular recognition, chiral discrimination, surface adsorption and even the interactions involving molecules in electronic excited states can be handled.</div>

Reaction dynamics and hydroxide ion quenching of rhodium(III) ligand field excited states: photoreactions of iodopentaamminerhodium(2+)

1984 ◽  
Vol 23 (9) ◽  
pp. 1238-1240 ◽  
Author(s):  
Mark E. Frink ◽  
Douglas Magde ◽  
Douglas Sexton ◽  
Peter C. Ford
Keyword(s):  
Excited States ◽  
Reaction Dynamics ◽  
Ligand Field ◽  
Hydroxide Ion

Theories of Molecular Reaction Dynamics

2018 ◽  
Author(s):  
Niels E. Henriksen ◽  
Flemming Y. Hansen
Keyword(s):  
Quantum Mechanics ◽  
Statistical Mechanics ◽  
Chemical Reactions ◽  
Cross Sections ◽  
Reaction Dynamics ◽  
Reaction Cross ◽  
Atomic Level ◽  
Phase Dynamics ◽  
Molecular Reaction ◽  
Reaction Cross Sections

This book deals with a central topic at the interface of chemistry and physics—the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of uni- and bimolecular elementary reactions are described. The first part of the book is on gas-phase dynamics and it features a detailed presentation of reaction cross-sections and their relation to a quasi-classical as well as a quantum mechanical description of the reaction dynamics on a potential energy surface. Direct approaches to the calculation of the rate constant that bypasses the detailed state-to-state reaction cross-sections are presented, including transition-state theory, which plays an important role in practice. The second part gives a comprehensive discussion of basic theories of reaction dynamics in condensed phases, including Kramers and Grote–Hynes theory for dynamical solvent effects. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems. The book has ten appendices with useful details, for example, on adiabatic and non-adiabatic electron-nuclear dynamics, statistical mechanics including the Boltzmann distribution, quantum mechanics, stochastic dynamics and various coordinate transformations including normal-mode and Jacobi coordinates.

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