USE OF OVERLAPPING SPHERES IN SCF-CHI-ALPHA SCATTERED-WAVE METHOD

被引：175

作者：

ROSCH, N ^{[1
]}

KLEMPERE.WG ^{[1
]}

JOHNSON, KH ^{[1
]}

机构：

[1] MIT,DEPT MET & MAT SCI,CAMBRIDGE,MA 02139

来源：

CHEMICAL PHYSICS LETTERS | 1973年 / 23卷 / 02期

关键词：

D O I：

10.1016/0009-2614(73)80238-6

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：149 / 154

页数：6

共 30 条

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

BASCH, H .

CHEMICAL PHYSICS LETTERS, 1973, 19 (03) :323-327

[2] 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-&

[3] 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-+

[4] TOTAL ENERGY IN MULTIPLE-SCATTERING FORMALISM - APPLICATION TO WATER MOLECULE [J].

CONNOLLY, JW ;

SABIN, JR .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (11) :5529-&

[5] CALCULATION OF IONIZATION ENERGIES OF SULPHUR HEXAFLUORIDE MOLECULE BY MULTIPLE SCATTERING METHOD [J].

CONNOLLY, JW ;

JOHNSON, KH .

CHEMICAL PHYSICS LETTERS, 1971, 10 (05) :616-&

[6]

CONNOLLY JWD, PRIVATE COMMUNICATIO

[7] 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

[8]

JOHNSON K, TO BE PUBLISHED

[9] CHEMICAL BONDING OF A MOLECULAR TRANSITION-METAL ION IN A CRYSTALLINE ENVIRONMENT [J].

JOHNSON, KH ;

SMITH, FC .

PHYSICAL REVIEW B, 1972, 5 (03) :831-&

[10]

JOHNSON KH, 1973, ADV QUANTUM CHEMISTR, V7

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