節領域計数による分子軌道の分類法

秦野 やす世; 山本 茂義; 舘脇 洋

doi:10.11545/ciqs.2004.0.J11.0

27th Symposium on Chemical Information and Computer Sciences, Tsukuba

DOI https://doi.org/10.11545/ciqs.2004.0.J11.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Oral Session

Method for Characterization of molecular orbitals by counting nodal regions

*Yasuyo Hatano, Shigeyoshi Yamamoto, Hiroshi Tatewaki

Author information

Keywords: nodal region, nodal surface, labeling, contraction, hydrogen atomic orbital

CONFERENCE PROCEEDINGS FREE ACCESS

Pages J11

Details

Abstract

The number of nodal regions can be used as an index for characterizing molecular orbitals. A computer program has been developed to count the number of nodal regions, based on the labeling and contraction algorithms. This program is applied to the water molecule, the hydrogen atomic orbitals, and the Rydberg excited states of ethylene. Since the number of nodal regions is independent of the coordinate system, the method is applicable even when the molecular structure changes drastically as in bond rotation or bond elongation. Changes of nodal regions with bond elongation are investigated for carbon monoxide. A prescription for problems arising with basis set expansion techniques is also given.

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