ABINITIO SCF AND CI STUDY OF GROUND AND 1ST EXCITED-STATE OF HSO RADICAL

被引:58
作者
SANNIGRAHI, AB
THUNEMANN, KH
PEYERIMHOFF, SD
BUENKER, RJ
机构
[1] UNIV BONN,LEHRSTUHL THEORET CHEM,D-5300 BONN 1,FED REP GER
[2] UNIV BONN,INST PHYS CHEM,D-5300 BONN 1,FED REP GER
关键词
D O I
10.1016/0301-0104(77)85110-0
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:25 / 33
页数:9
相关论文
共 20 条
[1]  
BARROW GM, 1962, INTRO MOLECULAR SPEC, P311
[2]  
BECKER KH, 1975, INT J CHEM KINET, V1, P205
[3]  
BECKER KH, TO BE PUBLISHED
[4]   ABINITIO STUDY OF STRUCTURE, ISOMERS AND VERTICAL ELECTRONIC-SPECTRUM OF FORMYL RADICAL HCO [J].
BRUNA, PJ ;
BUENKER, RJ ;
PEYERIMHOFF, SD .
JOURNAL OF MOLECULAR STRUCTURE, 1976, 32 (02) :217-233
[5]   Ab initio SCF calculations for azulene and naphthalene [J].
Buenker, R. J. ;
Peyerimhoff, S. D. .
CHEMICAL PHYSICS LETTERS, 1969, 3 (01) :37-42
[6]   ALL-VALENCE-ELECTRON CI STUDY OF GROUND AND LOWEST EXCITED-STATES OF HYDROPEROXYL RADICAL [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
CHEMICAL PHYSICS LETTERS, 1976, 37 (02) :208-211
[7]   ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228
[8]   GEOMETRY OF MOLECULES .3. F2O LI2O FOH LIOH [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (10) :3682-+
[9]   MOLECULAR GEOMETRY AND MULLIKEN-WALSH MOLECULAR-ORBITAL MODEL - AB-INITIO STUDY [J].
BUENKER, RJ ;
PEYERIMH.SD .
CHEMICAL REVIEWS, 1974, 74 (02) :127-188
[10]   THEORETICAL-STUDY OF VERTICAL ELECTRONIC-SPECTRUM OF O2 - MIXING OF VALENCE AND RYDBERG STATES [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
CHEMICAL PHYSICS, 1975, 8 (03) :324-337