ABINITIO STUDY OF GROUND AND EXCITED-STATES OF HYDROGEN-SULFIDE USING SCF AND CI CALCULATIONS

被引：40

作者：

GUEST, MF ^{[1
]}

RODWELL, WR ^{[1
]}

机构：

[1] RUTHERFORD HIGH ENERGY LAB,ATLAS COMPUT DIV,DIDCOT OX11 OQX,OXFORDSHIRE,ENGLAND

来源：

MOLECULAR PHYSICS | 1976年 / 32卷 / 04期

关键词：

D O I：

10.1080/00268977600102471

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：1075 / 1089

页数：15

共 49 条

[1] PNO-CI (PAIR NATURAL-ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .3. MOLECULES MGH2, ALH3, SIH4, PH3 (PLANAR AND PYRAMIDAL), H2S, HCL, AND AR ATOM
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[2] ELECTRONIC EXCITED-STATES OF ORGANIC SULFIDES
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[J]. NATURE, 1956, 178 (4544) : 1207 - 1209
[4] NON-EMPIRICAL SCF AND CI STUDY OF GROUND AND EXCITED-STATES OF THIOFORMALDEHYDE
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[J]. CHEMICAL PHYSICS, 1974, 3 (01) : 35 - 53
[5] MOLECULAR GEOMETRY AND MULLIKEN-WALSH MOLECULAR-ORBITAL MODEL - AB-INITIO STUDY
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[J]. CHEMICAL REVIEWS, 1974, 74 (02) : 127 - 188
[6] CALCULATIONS ON ELECTRONIC-SPECTRUM OF WATER
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[J]. CHEMICAL PHYSICS LETTERS, 1974, 29 (02) : 253 - 259
[7] AB-INITIO COMPUTATIONS ON H2S-LCAOSCF - WAVE FUNCTIONS WITHOUT D ORBITALS
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PALMIERI, P
[J]. THEORETICA CHIMICA ACTA, 1970, 19 (01): : 66 - +
[8] SEMIEMPIRICAL MOLECULAR ORBITAL CALCULATIONS .I. ELECTRONIC STRUCTURE OF H2O AND H2S
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ARMSTRONG, AT
MCGLYNN, SP
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (05) : 1865 - +
[9] VACUUM-ULTRAVIOLET STUDIES OF SULFIDES .1. SPECTRAL CORRELATIONS AND ASSIGNMENT OF NV TRANSITIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10P1) : 3666 - &
[10] CONFIGURATION INTERACTION BY METHOD OF BONDED FUNCTIONS, SOME PRELIMINARY CALCULATIONS
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[J]. THEORETICA CHIMICA ACTA, 1974, 34 (02): : 105 - 114

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