Characterization of molecular orbitals by counting nodal regions

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 h...

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Veröffentlicht in:	Journal of computational chemistry 2005-03, Vol.26 (4), p.325-333
Hauptverfasser:	Hatano, Yasuyo, Yamamoto, Shigeyoshi, Tatewaki, Hiroshi
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Carbon monoxide CASSCF contraction Electrons hydrogen atomic orbital labeling Molecules nodal region nodal surface Rydberg state
Online-Zugang:	Volltext
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