The theoretical description of the (pi pi*) excited states of ethylene

被引：97

作者：

Dunning, T. H., Jr. ^{[1
]}

Huntt, W. J. ^{[1
]}

Goddard, W. A., III ^{[1
]}

机构：

[1] CALTECH, Arthur Amos Noyes Lab Chem Phys, Pasadena, CA 91109 USA

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 4卷 / 03期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(69)80081-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

It is shown that the excited singlet (pi pi*) state (V) of planar ethylene in both the Harkee-Fock and pi-electron configuration interaction descriptions is quite diffuse. The extent of the pi*-orbital in the pi-direction as measured by (z(2)) is 42 a(0)(2) in the V state as compared to 2.7 a(0)(2) in the corresponding triplet state (T). In addition, we find that the Hartree-Fock vertical excitation energy for the V state is 7.42 eV as compared to the experimental value of 7.6 eV.

引用

页码：147 / 150

页数：4

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