ABINITIO SCF AND CI CALCULATIONS FOR GROUND AND LOW-LYING VALENCE AND RYDBERG EXCITED-STATES OF HOCL AND HCLO IN LINEAR AND BENT NUCLEAR CONFORMATIONS

被引：45

作者：

BRUNA, PJ ^{[1
]}

HIRSCH, G ^{[1
]}

PEYERIMHOFF, SD ^{[1
]}

BUENKER, RJ ^{[1
]}

机构：

[1] GESAMTHSCH WUPPERTAL,LEHRSTUHL THEORET CHEM,D-5600 WUPPERTAL 1,FED REP GER

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1979年 / 57卷 / 14期

关键词：

D O I：

10.1139/v79-292

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：1839 / 1851

页数：13

共 37 条

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[2] EFFECT OF CHANGING REAGENT ENERGY ON REACTION DYNAMICS .8. HIGHLY VIBRATIONALLY-EXCITED PRODUCT FROM THERMONEUTRAL REACTION CL+OH(UPSILON =] 9) -] HCL(UPSILON =] 11) + O
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[3] BOYS SF, 1966, THEORY ATOMS MOL SOL
[4] ABSOLUTE RATE CONSTANTS FOR REACTIONS O(P-3) ATOMS WITH HCL AND HBR
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[5] AB-INITIO INVESTIGATION OF HCO+ AND COH+ MOLECULE-IONS - STRUCTURE AND POTENTIAL SURFACES FOR DISSOCIATION IN GROUND AND EXCITED-STATES
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[J]. CHEMICAL PHYSICS, 1975, 10 (2-3) : 323 - 334
[6] ABINITIO STUDY OF STRUCTURE, ISOMERS AND VERTICAL ELECTRONIC-SPECTRUM OF FORMYL RADICAL HCO
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[J]. JOURNAL OF MOLECULAR STRUCTURE, 1976, 32 (02) : 217 - 233
[7] ABINITIO SCF AND CI STUDY OF HCS+-CSH+ SYSTEM - POTENTIAL SURFACES FOR HYDROGEN ABSTRACTION AND INTER-NUCLEAR BENDING FOR GROUND AND EXCITED-STATES AND VERTICAL SPECTRUM FOR HCS+
BRUNA, PJ
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BUENKER, RJ
[J]. CHEMICAL PHYSICS, 1978, 27 (01) : 33 - 43
[8] APPLICABILITY OF MULTI-REFERENCE DOUBLE-EXCITATION CI (MRD-CI) METHOD TO CALCULATION OF ELECTRONIC WAVEFUNCTIONS AND COMPARISON WITH RELATED TECHNIQUES
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PEYERIMHOFF, SD
BUTSCHER, W
[J]. MOLECULAR PHYSICS, 1978, 35 (03) : 771 - 791
[9] MIXED VALENCE RYDBERG STATES
BUENKER, RJ
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[J]. CHEMICAL PHYSICS LETTERS, 1975, 36 (04) : 415 - 422
[10] BUENKER RJ, UNPUBLISHED

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