POTENTIAL-ENERGY AND DIPOLE-MOMENT SURFACES FOR SIMULTANEOUS TORSION AND PYRAMIDALIZATION OF ETHYLENE IN ITS LOWEST-LYING SINGLET EXCITED-STATES - A CL STUDY OF THE SUDDEN POLARIZATION EFFECT

被引：108

作者：

BUENKER, RJ ^{[1
]}

BONACICKOUTECKY, V ^{[1
]}

POGLIANI, L ^{[1
]}

机构：

[1] FREE UNIV BERLIN,INST PHYS CHEM,D-1000 BERLIN 33,FED REP GER

来源：

JOURNAL OF CHEMICAL PHYSICS | 1980年 / 73卷 / 04期

关键词：

D O I：

10.1063/1.440319

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：1836 / 1849

页数：14

共 25 条

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[2] USE OF CONFIGURATION SELECTION METHODS TO STUDY THE SUDDEN POLARIZATION EFFECT [J].

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[3] SUDDEN POLARIZATION IN ZWITTERIONIC EXCITED-STATES OF ORGANIC INTERMEDIATES IN PHOTO-CHEMICAL REACTIONS - POSSIBLE MECHANISM FOR BICYCLO[3.1.0]HEX-2-ENE FORMATION [J].

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[4] NATURE OF SUDDEN POLARIZATION EFFECT IN LOW-LYING SINGLET EXCITED-STATES [J].

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[5] SUDDEN POLARIZATION - PYRAMIDALIZATION OF TWISTED ETHYLENE [J].

BROOKS, BR ;

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[6] COEXISTENCE OF 2 OPPOSITELY POLARIZED ZWITTERIONIC FORMS ON LOWEST EXCITED SINGLET SURFACE OF TERMINALLY TWISTED BUTADIENE - 2-FUNNEL PHOTOCHEMISTRY WITH DUAL STEREOCHEMISTRY [J].

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[7] EXTENT OF CHARGE SEPARATION IN SUDDENLY POLARIZED TWISTED EXCITED-STATES OF LINEAR POLYENES [J].

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LANGLET, J ;

MALRIEU, JP ;

MOMICCHIOLI, F .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (11) :3587-3596

[8] COMBINED SCF AND CI CALCULATIONS FOR LOW-LYING RYDBERG AND VALENCE EXCITED STATES OF ETHYLENE [J].

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JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :814-+

[9] ALL-VALENCE-ELECTRON CONFIGURATION MIXING CALCULATIONS FOR CHARACTERIZATION OF 1(PI,PI-STAR) STATES OF ETHYLENE [J].

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PEYERIMHOFF, SD .

CHEMICAL PHYSICS, 1975, 9 (1-2) :75-89

[10] APPLICABILITY OF MULTI-REFERENCE DOUBLE-EXCITATION CI (MRD-CI) METHOD TO CALCULATION OF ELECTRONIC WAVEFUNCTIONS AND COMPARISON WITH RELATED TECHNIQUES [J].

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BUTSCHER, W .

MOLECULAR PHYSICS, 1978, 35 (03) :771-791

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