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Basis dependence of wave functions of the ground state and low‐lying excited states of planar formaldehyde
Author(s) -
Tanaka Kiyoshi
Publication year - 1974
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.560080612
Subject(s) - rydberg formula , excited state , atomic physics , valence (chemistry) , chemistry , wave function , valence electron , rydberg state , ground state , electronic structure , planar , ionization , molecular physics , electron , physics , computational chemistry , quantum mechanics , ion , organic chemistry , computer graphics (images) , computer science
By the use of three bases containing 3 p STO 's possessing different diffuseness, the electronic structure of several excited states (valence‐ and Rydberg‐type) of planar formaldehyde is investigated by limited CI calculations. The spatial extension of the valence‐type state is independent of the bases, whereas a diffuse orbital is important in describing the Rydberg‐type state. The natural orbital analysis shows that the Rydberg‐type states can be described as an outer electron plus an electronic cloud representing the ionized state to which the Rydberg states converge.