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

被引：96

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

共 19 条

[1] NONEMPIRICAL CALCULATIONS ON EXCITED STATES - ETHYLENE MOLECULE
DUNNING, TH
MCKOY, V
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (05) : 1735 - &
[2] MAGNETIC PETURBATION OF SINGLET-TRIPLET TRANSITIONS .4. UNSATURATED COMPOUNDS
EVANS, DF
[J]. JOURNAL OF THE CHEMICAL SOCIETY, 1960, (APR): : 1735 - 1745
[3] WAVEFUNCTIONS AND CORRELATION ENERGIES FOR 2-3- AND 4-ELECTRON ATOMS
GODDARD, WA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (03) : 1008 - &
[4] EXPANDED GAUSSIAN ORBITALS AND ELECTRONIC STATES OF ETHYLENE
HART, RR
ROBIN, MB
[J]. THEORETICA CHIMICA ACTA, 1965, 3 (04): : 375 - &
[5] Hunt WJ, 1969, CHEM PHYS LETT, V3, P414, DOI 10.1016/0009-2614(69)80154-5
[6] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) : 1293 - &
[7] VARIATIONAL CALCULATION OF ETHYLENE
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (02) : 453 - &
[8] LCAO-SCF COMPUTATIONS FOR ETHYLENE
KALDOR, U
SHAVITT, I
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (01) : 191 - +
[9] The low electronic states of simple heteropolar diatomic molecules II. Alkali metal hydrides
Mulliken, RS
[J]. PHYSICAL REVIEW, 1936, 50 (11): : 1028 - 1040
[10] The low electronic states of simple heteropolar diatomic molecules I. General survey
Mulliken, RS
[J]. PHYSICAL REVIEW, 1936, 50 (11): : 1017 - 1027

← 1 2 →