THE RELATIVE STABILITY OF 2-SIGMA+ AND 2-PI STATES IN THE SYSTEMS CSI-, SI2-, SIP AND P-2+ AS PREDICTED IN MRD-CI CALCULATIONS

被引:30
作者
BRUNA, PJ [1 ]
DOHMANN, H [1 ]
ANGLADA, J [1 ]
KRUMBACH, V [1 ]
PEYERIMHOFF, SD [1 ]
BUENKER, RJ [1 ]
机构
[1] UNIV GESAMTHSCH WUPPERTAL, LEHRSTUHL THEORET CHEM, D-5600 WUPPERTAL 1, FED REP GER
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1983年 / 10卷
关键词
D O I
10.1016/0166-1280(83)80118-3
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:309 / 318
页数:10
相关论文
共 35 条
[1]  
ANGLADA J, UNPUB
[2]   NONEMPIRICAL CALCULATIONS ON ELECTRONIC-SPECTRUM OF MOLECULAR ION C-2 [J].
BARSUHN, J .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1974, 7 (01) :155-162
[3]   THE GROUND-STATE OF THE CN+ ION - A MULTI-REFERENCE CI STUDY [J].
BRUNA, PJ ;
PEYERIMHOFF, SD ;
BUENKER, RJ .
CHEMICAL PHYSICS LETTERS, 1980, 72 (02) :278-284
[4]   THEORETICAL PREDICTION OF THE POTENTIAL CURVES FOR THE LOWEST-LYING STATES OF THE ISOVALENT DIATOMICS CN+, SI-2, SIC, CP+, AND SIN+ USING THE ABINITIO MRD-CL METHOD [J].
BRUNA, PJ ;
PEYERIMHOFF, SD ;
BUENKER, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (10) :5437-5445
[5]   THEORETICAL PREDICTION OF THE POTENTIAL CURVES FOR THE LOWEST-LYING STATES OF THE CSI+ AND SI-2-(+) MOLECULAR-IONS [J].
BRUNA, PJ ;
PETRONGOLO, C ;
BUENKER, RJ ;
PEYERIMHOFF, SD .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (08) :4611-4620
[6]  
BRUNA PJ, 1982, MOL IONS GEOMETRIE E
[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]  
BUENKER RJ, 1980, ISRAEL J CHEM, V19, P309
[10]  
BUENKER RJ, 1982, UNPUB 9 INT C QUANT