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J11

Method for Characterization of molecular orbitals by counting nodal regions

○Yasuyo Hatano（School of Computer and Cognitive Sciences, Chukyo University），Shigeyoshi Yamamoto（Faculty of Liberal Arts, Chukyo University），Hiroshi Tatewaki（Institute of Natural Sciences, Nagoya City University）

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.