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Basis dependence of wave functions of the ground state and low-lying excited states of planar formaldehyde

✍ Scribed by Kiyoshi Tanaka

Publisher
John Wiley and Sons
Year
1974
Tongue
English
Weight
530 KB
Volume
8
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

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.

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