CONFIGURATION INTERACTION CALCULATION OF POTENTIAL CURVES FOR C3 MOLECULE IN ITS GROUND AND LOWEST-LYING PI-U STATES

被引:55
作者
PERICRADIC, J
ROMELT, J
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
[3] GESAMTHSCH WUPPERTAL,LEHRSTUHL THEORET,D-5600 WUPPERTAL,FED REP GER
关键词
D O I
10.1016/0009-2614(77)80197-8
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:344 / 350
页数:7
相关论文
共 36 条
[1]   Spectra of C-3 in Solidified Gases at 4 degrees and 20 degrees K [J].
Barger, R. L. ;
Broida, H. P. .
JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (07) :2364-2370
[2]   ABSORPTION SPECTRUM OF CARBON VAPOR IN SOLID ARGON AT 4 DEGREES AND 20 DEGREES K [J].
BARGER, RL ;
BROIDA, HP .
JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (05) :1152-&
[3]   SPECTRUM OF C-3 [J].
BREWER, L ;
ENGELKE, JL .
JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (04) :992-&
[4]   ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228
[5]   AB-INITIO VIBRATIONAL ANALYSIS OF SCHUMANN-RUNGE BANDS AND NEIGHBORING ABSORPTION REGION OF MOLECULAR-OXYGEN [J].
BUENKER, RJ ;
PEYERIMHOFF, SD ;
PERIC, M .
CHEMICAL PHYSICS LETTERS, 1976, 42 (02) :383-389
[6]   MOLECULAR GEOMETRY AND MULLIKEN-WALSH MOLECULAR-ORBITAL MODEL - AB-INITIO STUDY [J].
BUENKER, RJ ;
PEYERIMH.SD .
CHEMICAL REVIEWS, 1974, 74 (02) :127-188
[7]  
BUENKER RJ, TO BE PUBLISHED
[8]   SCF-LCAO-MO WAVE FUNCTION FOR SIGMAG/+ GROUND STATE OF C3 [J].
CLEMENTI, E ;
MCLEAN, AD .
JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (01) :45-&
[9]   ELECTRON DISTRIBUTIONS IN SMALL MOLECULES [J].
CLEMENTI, E ;
CLEMENTI, H .
JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (11) :2824-&
[10]   THE LAMBDA-4050 BANDS OF THE C-3(13) MOLECULE [J].
CLUSIUS, K ;
DOUGLAS, AE .
CANADIAN JOURNAL OF PHYSICS, 1954, 32 (05) :319-&