ABINITIO STUDY OF STRUCTURE, ISOMERS AND VERTICAL ELECTRONIC-SPECTRUM OF FORMYL RADICAL HCO

被引:99
作者
BRUNA, PJ [1 ]
BUENKER, RJ [1 ]
PEYERIMHOFF, SD [1 ]
机构
[1] UNIV BONN, LEHRSTUHL THEORET CHEM, D-5300 BONN 1, FED REP GER
关键词
D O I
10.1016/0022-2860(76)85001-6
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:217 / 233
页数:17
相关论文
共 29 条
[1]   EST SPECTRUM AND STRUCTURE OF FORMYL RADICAL [J].
ADRIAN, FJ ;
COCHRAN, EL ;
BOWERS, VA .
JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (06) :1661-&
[2]   MICROWAVE-SPECTRUM OF HCO RADICAL [J].
AUSTIN, JA ;
LEVY, DH ;
GOTTLIEB, CA ;
RADFORD, HE .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (01) :207-215
[3]   UNRESTRICTED HARTREE-FOCK CALCULATION OF FORCE CONSTANTS AND VIBRATIONAL FREQUENCIES OF HCO RADICAL [J].
BOTSCHWINA, P .
CHEMICAL PHYSICS LETTERS, 1974, 29 (01) :98-101
[4]   MICROWAVE SPECTRUM OF HCO FREE RADICAL [J].
BOWATER, IC ;
BROWN, JM ;
CARRINGTON, A .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (11) :4957-+
[5]  
BRUNA PJ, 1975, ASTROPHYS LETT COMM, V16, P107
[6]   AB-INITIO INVESTIGATION OF HCO+ AND COH+ MOLECULE-IONS - STRUCTURE AND POTENTIAL SURFACES FOR DISSOCIATION IN GROUND AND EXCITED-STATES [J].
BRUNA, PJ ;
PEYERIMHOFF, SD ;
BUENKER, RJ .
CHEMICAL PHYSICS, 1975, 10 (2-3) :323-334
[7]   INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].
BUENKER, RJ ;
PEYERIMH.SD .
THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58
[8]   ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228
[9]   AB-INITIO CALCULATIONS ON ELECTRONIC-SPECTRUM OF ETHANE [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
CHEMICAL PHYSICS, 1975, 8 (1-2) :56-67
[10]   ALL-VALENCE-ELECTRON CONFIGURATION MIXING CALCULATIONS FOR CHARACTERIZATION OF 1(PI,PI-STAR) STATES OF ETHYLENE [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
CHEMICAL PHYSICS, 1975, 9 (1-2) :75-89