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Characterization of molecular orbitals by counting nodal regions
Author(s) -
Hatano Yasuyo,
Yamamoto Shigeyoshi,
Tatewaki Hiroshi
Publication year - 2005
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20169
Subject(s) - characterization (materials science) , nodal , molecular orbital , computational chemistry , chemistry , physics , molecule , biology , quantum mechanics , anatomy , optics
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 sulfide molecule, the hydrogen atomic orbitals, the Rydberg excited states of ethylene, dissociation of carbon monoxide, and CASSCF calculations of formaldehyde. Because 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. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 325–333, 2005