AN MCSCF STUDY OF THE LOW-LYING STATES OF TRANS-BUTADIENE

被引：94

作者：

AOYAGI, M

OSAMURA, Y

IWATA, S

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1985年 / 83卷 / 03期

关键词：

D O I：

10.1063/1.449477

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：1140 / 1148

页数：9

共 25 条

[1] CI STUDY OF GEOMETRICAL RELAXATION IN THE EXCITED-STATES OF BUTADIENE - ENERGY SURFACES AND PROPERTIES FOR SIMULTANEOUS TORSION AND ELONGATION OF ONE DOUBLE-BOND [J].

BONACICKOUTECKY, V ;

PERSICO, M ;

DOHNERT, D ;

SEVIN, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (25) :6900-6907

[2] NONPLANARITY IN HEXAFLUOROBUTADIENE AS REVEALED BY PHOTOELECTRON AND OPTICAL SPECTROSCOPY [J].

BRUNDLE, CR ;

ROBIN, MB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (19) :5550-&

[3] ALL-VALENCE-ELECTRON CI TREATMENT OF ELECTRONIC-SPECTRUM OF TRANS-BUTADIENE [J].

BUENKER, RJ ;

SHIH, S ;

PEYERIMHOFF, SD .

CHEMICAL PHYSICS LETTERS, 1976, 44 (02) :385-393

[4]

CHRISTENSEN RL, 1976, J PHYS CHEM, V80, P2179

[5] EQUILIBRIUM GEOMETRY AND DYNAMICS OF THE VALENCE EXCITED-STATES OF 1,3-BUTADIENE [J].

DINUR, U ;

HEMLEY, RJ ;

KARPLUS, M .

JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (06) :924-932

[6]

Dupuis M., 1980, NRCC SOFTWARE CATALO, V1

[7] EXPERIMENTAL CONFIRMATION OF THE DIPOLE FORBIDDEN CHARACTER OF THE LOWEST EXCITED SINGLET-STATE IN 1,3,5,7-OCTATETRAENE [J].

GRANVILLE, MF ;

HOLTOM, GR ;

KOHLER, BE ;

CHRISTENSEN, RL ;

DAMICO, KL .

JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (01) :593-594

[8] FRANCK-CONDON ANALYSIS OF THE 11AG-]11BU ABSORPTION IN LINEAR POLYENES WITH 2 THROUGH 6 DOUBLE-BONDS [J].

GRANVILLE, MF ;

KOHLER, BE ;

SNOW, JB .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (08) :3765-3769

[9] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[10] FRANCK-CONDON ANALYSIS OF THE 1 1AG--]1 1BU+ TRANSITION OF 1,3-BUTADIENE FROM ABSORPTION AND RAMAN INTENSITIES [J].

HEMLEY, RJ ;

DAWSON, JI ;

VAIDA, V .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06) :2915-2927

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