CI(CIPSI) CALCULATIONS OF VERTICAL IONIZATION AND EXCITATION-ENERGIES OF FORMAMIDE MOLECULE

被引：21

作者：

OLIVEROS, E ^{[1
]}

RIVIERE, M ^{[1
]}

TEICHTEIL, C ^{[1
]}

MALRIEU, JP ^{[1
]}

机构：

[1] UNIV TOULOUSE 3,PHYS QUANT LAB,F-31077 TOULOUSE,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1978年 / 57卷 / 02期

关键词：

D O I：

10.1016/0009-2614(78)80438-2

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：220 / 223

页数：4

共 26 条

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THEORETICA CHIMICA ACTA, 1970, 18 (01) :14-+

[8] EFFECT OF SIGMA AND PI SINGLY-EXCITED CONFIGURATIONS IN CALCULATION OF EXCITED STATES BY CNDO AND INDO APPROXIMATIONS [J].

GIESSNER.C ;

PULLMAN, A .

THEORETICA CHIMICA ACTA, 1969, 13 (04) :265-&

[9] CONFIGURATION MIXING INVOLVING SIGMA AND PI ORBITALS .2. EFFECT OF DOUBLY EXCITED CONFIGURATIONS ON ENERGY VALUES IN CNDO METHOD [J].

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THEORETICA CHIMICA ACTA, 1970, 17 (02) :120-+

[10] CONFIGURATION MIXING INVOLVING SIGMA AND PI ORBITALS .4. INTRODUCTION OF NEGLECTED CONFIGURATIONS BY SECOND-ORDER PERTURBATION THEORY [J].

GIESSNERPRETTRE, C ;

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