CONFIGURATION MIXING INVOLVING ORTHO AND PI ORBITALS .3. DIEXCITED CONFIGURATIONS IN CNDO AND MODIFIED CNDO METHODS

被引：18

作者：

GIESSNER.C

PULLMAN, A

机构：

来源：

THEORETICA CHIMICA ACTA | 1970年 / 18卷 / 01期

关键词：

D O I：

10.1007/BF00533693

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：14 / +

共 16 条

[1] CORRELATIONS AMONG ELECTRONIC TRANSITIONS FOR CARBONYL AND FOR CARBOXYL IN VACUUM ULTRAVIOLET [J].

BARNES, EE ;

SIMPSON, WT .

JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (03) :670-&

[2] ELECTRONIC STATES OF AMIDE GROUP [J].

BASCH, H ;

ROBIN, MB ;

KUEBLER, NA .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (04) :1201-&

[3]

DELBENE J, 1968, J CHEM PHYS, V48, P4050

[4] USE OF CNDO METHOD IN SPECTROSCOPY .3. MONOSUBSTITUTED BENZENES AND PYRIDINES [J].

DELBENE, J ;

JAFFE, HH .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (03) :1221-&

[5] USE OF CNDO METHOD IN SPECTROSCOPY .4. SMALL MOLECULES - SPECTRA AND GROUND-STATE PROPERTIES [J].

DELBENE, J ;

JAFFE, HH .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (03) :1126-&

[6]

DELBENE J, 1968, J CHEM PHYS, V48, P1807

[7] 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-&

[8]

GIESSNERPRETTRE C, IN PRESS

[9] ASSIGNMENT OF SECOND SINGLET IN CARBONYL [J].

JOHNSON, WC ;

SIMPSON, WT .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (05) :2168-&

[10]

MCCLELLAN AL, 1963, TABLES EXPERIMENTAL

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