ABINITIO SCF-MO CALCULATIONS OF FEATURES OF THE LOWEST TRIPLET-STATE POTENTIAL SURFACES OF SEVERAL TETRAATOMIC CARBONYL-COMPOUNDS

被引：12
作者：
KAPUR, A [1 ]
STEER, RP [1 ]
MEZEY, PG [1 ]
机构：
[1] UNIV SASKATCHEWAN,DEPT CHEM & CHEM ENGN,SASKATOON S7N 0W0,SASKATCHEWAN,CANADA
来源：
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1982年 / 60卷 / 02期
关键词：
D O I：
10.1139/v82-019
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
引用
收藏
页码：100 / 105
页数：6
相关论文
共 37 条
[1]   AB-INITIO STUDY OF X1A1,ALPHA-3A'' AND A1A'' STATES OF FORMALDEHYDE [J].
BELL, S .
MOLECULAR PHYSICS, 1979, 37 (01) :255-263
[2]   MICROWAVE-SPECTRUM AND STRUCTURE OF CARBONYL FLUORIDE [J].
CARPENTER, JH .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1974, 50 (1-3) :182-201
[3]   BARRIERS TO MOLECULAR INVERSION IN (NPI') CARBONYLS - CNDO INVESTIGATION [J].
CONDIRSTON, DA ;
MOULE, DC .
THEORETICA CHIMICA ACTA, 1973, 29 (02) :133-137
[4]   INVESTIGATION OF DOUBLE-MINIMUM POTENTIALS IN MOLECULES [J].
COON, JB ;
NAUGLE, NW ;
MCKENZIE, RD .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1966, 20 (02) :107-&
[5]  
DELBENE JE, 1975, THEOR CHIM ACTA, V36, P195, DOI 10.1007/BF00572559
[6]   MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .14. EQUILIBRIUM GEOMETRIES AND ENERGIES OF LOW-LYING EXCITED-STATES [J].
DITCHFIE.R ;
DELBENE, J ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (14) :4806-&
[7]   GROUND-STATE AVERAGE AND EQUILIBRIUM STRUCTURES OF FORMALDEHYDE AND ETHYLENE [J].
DUNCAN, JL .
MOLECULAR PHYSICS, 1974, 28 (05) :1177-1191
[8]   The intensities of low-energy electronic absorption transitions of some carbonyls and thiocarbonyls [J].
Farnworth, E. R. ;
King, G. W. ;
Moule, D. C. .
CHEMICAL PHYSICS, 1973, 1 (01) :82-88
[9]   DOUBLE MINIMUM POTENTIAL IN THE SPECTRUM OF HCOF [J].
FISCHER, G ;
SOREK, Y .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 74 (01) :136-145
[10]   PHOTO-DISSOCIATION OF FORMALDEHYDE - POTENTIAL-ENERGY SURFACE-FEATURES [J].
GODDARD, JD ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (11) :5117-5134
1234