OPEN-SHELL MULTI-CONFIGURATION SELF-CONSISTENT-FIELD RESULTS FOR LOWEST ENERGY 1(PI, PI) STATE OF PLANAR ETHYLENE

被引：26

作者：

BASCH, H ^{[1
]}

机构：

[1] BAR ILAN UNIV,DEPT CHEM,RAMAT GAN,ISRAEL

来源：

CHEMICAL PHYSICS LETTERS | 1973年 / 19卷 / 03期

关键词：

D O I：

10.1016/0009-2614(73)80369-0

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：

引用

页码：323 / 327

页数：5

共 18 条

[1] DIMERIZATION OF METHYLENES BY THEIR LEAST MOTION, COPLANAR APPROACH - MULTICONFIGURATION SELF-CONSISTENT FIELD STUDY [J].

BASCH, H .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (04) :1700-&

[2] ORBITAL NATURE IN ELECTRONIC STATES OF CYCLOPROPENE [J].

BASCH, H .

MOLECULAR PHYSICS, 1972, 23 (04) :683-&

[3] INTERPRETATION OF OPEN-SHELL SCF CALCULATIONS ON T AND V STATES OF ETHYLENE [J].

BASCH, H ;

MCKOY, V .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (05) :1628-&

[4] MULTICONFIGURATION WAVEFUNCTIONS FOR LOWEST (PI-PI) EXCITED-STATES OF ETHYLENE [J].

BENDER, CF ;

SCHAEFER, HF ;

GODDARD, WA ;

DUNNING, TH ;

HUNT, WJ .

CHEMICAL PHYSICS LETTERS, 1972, 15 (02) :171-&

[5] NEW INTERPRETATION FOR STRUCTURE OF V-N BANDS OF ETHYLENE [J].

BUENKER, RJ ;

PEYERIMHOFF, SD ;

HSU, HL .

CHEMISTRY AND PHYSICS OF LIPIDS, 1971, 11 (01) :65-+

[6] The theoretical description of the (pi pi*) excited states of ethylene [J].

Dunning, T. H., Jr. ;

Huntt, W. J. ;

Goddard, W. A., III .

CHEMICAL PHYSICS LETTERS, 1969, 4 (03) :147-150

[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[8] PI-PI TRANSITION OF ETHYLENE - ELECTRON CORRELATION AND RYDBERG CHARACTER [J].

LEVY, B ;

RIDARD, J .

CHEMICAL PHYSICS LETTERS, 1972, 15 (01) :49-&

[9] VIBRATIONAL ANALYSIS OF ELECTRONIC-SPECTRUM OF ETHYLENE BASED ON AB-INITIO SCF-CI CALCULATIONS [J].

PEYERIMHOFF, SD ;

BUENKER, RJ .

THEORETICA CHIMICA ACTA, 1972, 27 (03) :243-+

[10]

ROSE J, TO BE PUBLISHED

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