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Journal of Chemical Physics / Volume 98 / Issue 11

J. Chem. Phys. 98, 8749 (1993); http://dx.doi.org/10.1063/1.464483 (12 pages)

Use of canonical orbital energy derivatives for closed‐shell self‐consistent‐field wave functions

Yukio Yamaguchi1, Richard B. Remington1, Jeffrey F. Gaw1, Henry F. Schaefer1, and Gernot Frenking2

1Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602
2Fachbereich Chemie, Universität Marburg, D‐3550 Marburg, Germany

(Received 23 November 1992; accepted 15 February 1993)

The characteristics of the first and second derivatives of the canonical orbital energies for the closed shell self‐consistent‐field (SCF) wave function have been studied. The first derivatives of the orbital energies were determined analytically and the second derivatives by the finite difference method. These derivatives were transformed from the Cartesian coordinate system to the normal coordinate system for a variety of stationary points. It is demonstrated that the first and second derivatives of the orbital energies in terms of the normal coordinates provide very useful chemical information concerning the molecular structures and unimolecular reactions for a range of chemical species. Similarities and differences between the present approach and Mulliken–Walsh method are also discussed.  

KEYWORDS and PACS

Keywords

SCF CALCULATIONS, WAVE FUNCTIONS, ANALYTICAL SOLUTION, FINITE DIFFERENCE METHOD, CARTESIAN COORDINATES, CANONICAL TRANSFORMATIONS, MOLECULAR STRUCTURE, CHEMICAL REACTIONS, MOLECULES, MOLECULAR ORBITAL METHOD

PACS

  • 82.30.Lp

    Decomposition reactions (pyrolysis, dissociation, and fragmentation)

  • 31.15.A-

    Ab initio calculations

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.464483

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

For access to fully linked references, you need to log in.
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