On the Validity of the Born−Oppenheimer Separation and the Accuracy of Diagonal Corrections in Anharmonic Molecular Vibrations-Reference-Cited by-同舟云学术

On the Validity of the Born−Oppenheimer Separation and the Accuracy of Diagonal Corrections in Anharmonic Molecular Vibrations

Published:2009-06-17 Issue:45 Volume:113 Page:12461-12469
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Hirata So¹,Miller Edward B.¹,Ohnishi Yu-ya²,Yagi Kiyoshi³

Affiliation:

1. Quantum Theory Project and The Center for Macromolecular Science and Engineering, Departments of Chemistry and Physics, University of Florida, Gainesville, Florida 32611-8435

2. Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan

3. Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp903375d

Reference21 articles.

1. Zur Quantentheorie der Molekeln

2. An extension of ab initio molecular orbital theory to nuclear motion

3. Non-Born–Oppenheimer theory for simultaneous determination of vibrational and electronic excited states: ab initio NO+MO/CIS theory

4. Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations

5. Non-Born–Oppenheimer calculations of atoms and molecules

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