Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries-Reference-Cited by-同舟云学术

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

Published:2010-08-20 Issue:9 Volume:6 Page:2872-2887
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Alecu I. M.¹,Zheng Jingjing¹,Zhao Yan¹,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431 and Commercial Print Engine Lab, HP Laboratories, Hewlett-Packard Company, Palo Alto, California 94304

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct100326h

Reference124 articles.

1. The accuracy of second order perturbation theory for multiply excited vibrational energy levels and partition functions for a symmetric top molecular ion

2. General method for removing resonance singularities in quantum mechanical perturbation theory

3. Removing resonance effects from quantum mechanical vibrational partition functions obtained from perturbation theory

4. Glyoxal studied with ‘Multimode’, explicit large amplitude motion and anharmonicity

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