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Cluster expansion of the wave function. Electron correlations in singlet and triplet excited states, ionized states, and electron attached states by SAC and SAC – CI theories
Author(s) -
Nakatsuji Hiroshi,
Hirao Kimihiko
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560200613
Subject(s) - excited state , wave function , rydberg formula , singlet state , ground state , chemistry , electron , atomic physics , cluster (spacecraft) , ionization , cluster expansion , ion , physics , quantum mechanics , organic chemistry , computer science , programming language
The symmetry‐adapted‐cluster ( SAC ) and SAC – CI theories reported previously have been applied to the study of electron correlations in ground state, singlet and triplet excited states, ionized state, and electron attached state. Formulas for calculations of one‐electron properties and transition properties from the SAC and SAC – CI wave functions are given. Calculations were carried out for the ground and Rydberg excited states of water and its positive and negative ions, with the use of the simpler computational scheme than the previous one. The results compare well with experiments.