Ab Initio Calculations of Vibronic Spectra and Dynamics for Small Polyatomic Molecules: Role of Duschinsky Effect-Reference-Cited by-同舟云学术

Ab Initio Calculations of Vibronic Spectra and Dynamics for Small Polyatomic Molecules: Role of Duschinsky Effect

Published:1999-12-01 Issue:50 Volume:103 Page:10674-10690
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Mebel A. M.¹,Hayashi M.¹,Liang K. K.¹,Lin S. H.¹

Affiliation:

1. Institute of Atomic and Molecular Sciences, Academia Sinica, P.O. Box 23-166, Taipei 10764, Taiwan, ROC, Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85284-1604, and Department of Chemistry, National Taiwan University, Taipei, Taiwan, ROC

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp992429m

Reference107 articles.

1. Mebel, A. M.; Hayashi, M.; Lin S. H. InTrends in Physical Chemistry; Research Trends: India, 1997; p 315.

2. MC SCF gradient optimization of the H2CO→H2 + CO transition structure

3. A second order multiconfiguration SCF procedure with optimum convergence

4. An efficient second-order MC SCF method for long configuration expansions

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