MCSCF/CI INVESTIGATION OF THE LOW-LYING POTENTIAL-ENERGY SURFACES OF THE FORMYLOXYL RADICAL, HCO2

被引:127
作者
FELLER, D [1 ]
HUYSER, ES [1 ]
BORDEN, WT [1 ]
DAVIDSON, ER [1 ]
机构
[1] UNIV WASHINGTON,DEPT CHEM BG-10,SEATTLE,WA 98195
关键词
D O I
10.1021/ja00344a007
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:1459 / 1466
页数:8
相关论文
共 21 条
[1]   ABINITIO MO PREDICTIONS FOR THE GEOMETRIES AND ENERGIES OF THE SIGMA-STATES AND PI-STATES OF SOME CONJUGATED FREE-RADICALS [J].
BAIRD, NC ;
TAYLOR, KF .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1980, 58 (07) :733-738
[2]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[3]  
Davidson E.R., 1974, WORLD QUANTUM CHEM
[4]   ISOMERIC SIGMA AND PI RADICALS FROM CARBOXYLIC-ACIDS AND AMIDES [J].
DEWAR, MJS ;
PAKIARI, AH ;
PIERINI, AB .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (11) :3242-3244
[5]  
Dunning Jr T. H., 1977, MODERN THEORETICAL C, V2
[7]  
Dupuis M., 1980, NRCC SOFTWARE CATALO, V1
[8]  
FELLER D, 1981, J CHEM PHYS, V74, P3877
[9]   SYNCHRONOUS-TRANSIT METHOD FOR DETERMINING REACTION PATHWAYS AND LOCATING MOLECULAR TRANSITION-STATES [J].
HALGREN, TA ;
LIPSCOMB, WN .
CHEMICAL PHYSICS LETTERS, 1977, 49 (02) :225-232