On the separability of large-amplitude motions in anharmonic frequency calculations-Reference-Cited by-同舟云学术

On the separability of large-amplitude motions in anharmonic frequency calculations

Published:2020 Issue:36 Volume:22 Page:20588-20601
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nejad Arman¹²³⁴^ORCID,Crittenden Deborah L.⁵⁶⁷⁸^ORCID

Affiliation:

1. Institute of Physical Chemistry

2. University of Göttingen

3. D-37077 Göttingen

4. Germany

5. School of Physical and Chemical Sciences

6. University of Canterbury

7. Christchurch

8. New Zealand

Abstract

Nuclear vibrational theories based upon the Watson Hamiltonian are ubiquitous in quantum chemistry, but cannot model molecules with delocalised large-amplitude vibrations. Dropping these is an efficient and effective way of circumventing the problem.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP03515G

Reference134 articles.

1. Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

2. A monomers-in-dimers model for carboxylic acid dimers

3. Fermi resonance from a curvilinear perspective

4. Simplification of the molecular vibration-rotation hamiltonian

5. The vibration-rotation hamiltonian of linear molecules

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