Methods for Calculating Partition Functions of Molecules Involving Large Amplitude and/or Anharmonic Motions
Author:
Affiliation:
1. Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy
2. Istituto Nazionale di Fisica Nucleare (INFN) sezione di Pisa, Largo Bruno Pontecorvo, 3, 56127 Pisa, Italy
Funder
European Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b01094
Reference38 articles.
1. Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants
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4. Anharmonic state counts and partition functions for molecules via classical phase space integrals in curvilinear coordinates
5. One-dimensional anharmonic oscillator: Quantum versus classical vibrational partition functions
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