A REEXAMINATION OF THE OXYGEN PARAMETERS IN THE CNDO-S METHOD - APPLICATION TO UV AND PHOTOELECTRON-SPECTRA OF PARA-BENZOQUINONE

被引：71
作者：
JACQUES, P
FAURE, J
CHALVET, O
JAFFE, HH
机构：
[1] ECOLE NATL SUPER CHIM,PHOTOCHIM GEN LAB CNRS,EQUIPE RECH,F-68093 MULHOUSE,FRANCE
[2] CNRS LAB,CTR MECAN ONDULATOIRE APPL,F-75019 PARIS,FRANCE
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1981年 / 85卷 / 05期
关键词：
D O I：
10.1021/j150605a004
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
收藏
页码：473 / 479
页数：7
相关论文
共 43 条
[1]   SPECTRA OF PARA-BENZOQUINONE, STUDIED WITH HAM-3 [J].
ASBRINK, L ;
BIERI, G ;
FRIDH, C ;
LINDHOLM, E ;
CHONG, DP .
CHEMICAL PHYSICS, 1979, 43 (02) :189-195
[2]   CNDO-S ASSESSMENT OF ELECTRONIC-STRUCTURE OF PARA-BENZOQUINONE AND TETRAFLUORO-PARA-BENZOQUINONE [J].
BIGELOW, RW .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (11) :5086-5096
[3]  
BIGELOW RW, COMMUNICATION
[4]   OVERLAPPING SPHERES X-ALPHA CALCULATIONS OF THE ELECTRON-AFFINITIES AND IONIZATION-POTENTIALS OF ETHYLENE, PARABENZOQUINONE AND THEIR PERFLUORO DERIVATIVES [J].
BLOOR, JE ;
PAYSEN, RA ;
SHERROD, RE .
CHEMICAL PHYSICS LETTERS, 1979, 60 (03) :476-482
[5]   PHOTOELECTRON-SPECTRA OF POLYNUCLEAR AROMATICS .3. EFFECT OF NONPLANARITY IN STERICALLY OVERCROWDED AROMATIC-HYDROCARBONS [J].
BOSCHI, R ;
CLAR, E ;
SCHMIDT, W .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (11) :4406-4418
[6]   PERFLUORO EFFECT IN PHOTOELECTRON SPECTROSCOPY .2. AROMATIC MOLECULES [J].
BRUNDLE, CR ;
KEUBLER, NA ;
ROBIN, MB .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (05) :1466-&
[7]   EXCITED-STATES OF PARA-QUINONES AND AN INTERPRETATION OF PHOTOCYCLOADDITION OF PARA-QUINONES TO ALKENES [J].
BUNCE, NJ ;
RIDLEY, JE ;
ZERNER, MC .
THEORETICA CHIMICA ACTA, 1977, 45 (04) :283-300
[8]   APPLICATIONS OF PHOTOELECTRON SPECTROSCOPY .37. PI-ORBITAL ENERGIES OF ACENES [J].
CLARK, PA ;
HEILBRON.E ;
BROGLI, F .
HELVETICA CHIMICA ACTA, 1972, 55 (05) :1415-&
[9]   THEORY OF SOLVENT EFFECTS - VIRTUAL CHARGE MODEL TO REPRESENT SOLVENT POLARIZATION [J].
CONSTANCIEL, R ;
TAPIA, O .
THEORETICA CHIMICA ACTA, 1978, 48 (01) :75-86
[10]  
DELBENE J, 1968, J CHEM PHYS, V48, P4050
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