CLUSTER-EXPANSION OF THE WAVEFUNCTION - VALENCE AND RYDBERG EXCITATIONS OF TRANS-BUTADIENE AND CIS-BUTADIENE

被引：51

作者：

KITAO, O ^{[1
]}

NAKATSUJI, H ^{[1
]}

机构：

[1] KYOTO UNIV,GRAD SCH ENGN,DIV MOLEC ENGN,KYOTO 606,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1988年 / 143卷 / 06期

关键词：

D O I：

10.1016/0009-2614(88)87060-X

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：528 / 534

页数：7

共 37 条

[1] AN ELECTRON DIFFRACTION REINVESTIGATION OF THE MOLECULAR STRUCTURE OF 1,3-BUTADIENE [J].

ALMENNINGEN, A ;

BASTIANSEN, O ;

TRAETTEBERG, M .

ACTA CHEMICA SCANDINAVICA, 1958, 12 (06) :1221-1225

[2] AN MCSCF STUDY OF THE LOW-LYING STATES OF TRANS-BUTADIENE [J].

AOYAGI, M ;

OSAMURA, Y ;

IWATA, S .

JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (03) :1140-1148

[3] 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-&

[4] AB INITIO SCF MO AND CI STUDIES OF ELECTRONIC STATES OF BUTADIENE [J].

BUENKER, RJ ;

WHITTEN, JL .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (12) :5381-&

[5] 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

[6] A THEORETICAL INVESTIGATION OF SOME LOW-LYING SINGLET-STATES OF 1,3-BUTADIENE [J].

CAVE, RJ ;

DAVIDSON, ER .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (17) :4481-4490

[7]

Derrick P. J., 1971, International Journal of Mass Spectrometry and Ion Physics, V6, P203, DOI 10.1016/0020-7381(71)80004-9

[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[9] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .4. REPRESENTATION OF POLARIZATION FUNCTIONS FOR FIRST ROW ATOMS AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (08) :3958-&

[10] ELECTRON-IMPACT INVESTIGATION OF EXCITED SINGLET-STATES IN 1,3-BUTADIENE [J].

FLICKER, WM ;

MOSHER, OA ;

KUPPERMANN, A .

CHEMICAL PHYSICS, 1978, 30 (03) :307-314

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