ANALYSIS OF CORRELATING VERSUS POLARIZING ROLE OF BOND FUNCTIONS IN CEPA-PNO COMPUTATIONS OF DIAZENE

被引:14
作者
BURTON, PG [1 ]
机构
[1] UNIV WOLLONGONG,DEPT CHEM,WOLLONGONG 2500,NEW S WALES,AUSTRALIA
关键词
D O I
10.1080/00268977700101521
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:51 / 63
页数:13
相关论文
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[1]  
AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638
[2]   PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J].
AHLRICHS, R ;
LISCHKA, H ;
STAEMMLER, V ;
KUTZELNIGG, W .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1225-1234
[3]   AB-INITIO STUDY OF ELECTRONIC-STRUCTURE OF DIIMIDE [J].
AHLRICHS, R ;
STAEMMLER, V .
CHEMICAL PHYSICS LETTERS, 1976, 37 (01) :77-81
[4]   QUANTUM ORGANIC PHOTOCHEMISTRY .4. PHOTOISOMERIZATION OF DIIMIDE AND AZOALKANES [J].
BAIRD, NC ;
SWENSON, JR .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1973, 51 (18) :3097-3101
[5]   SINGLET AND TRIPLET-STATES OF AMINONITRENES - AB-INITIO MOLECULAR-ORBITAL STUDY [J].
BAIRD, NC ;
BARR, RF .
CANADIAN JOURNAL OF CHEMISTRY, 1973, 51 (20) :3303-3308
[6]  
Buenker R. J., 1976, CHEM PHYS, V9, P75
[7]   AB-INITIO STUDY OF MIXING OF VALENCE AND RYDBERG STATES IN O2 - CI POTENTIAL CURVES FOR SIGMA-3(U)-, DELTA-3(U) AND PI-3(U) STATES [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
CHEMICAL PHYSICS LETTERS, 1975, 34 (02) :225-231
[8]   CALCULATIONS ON ELECTRONIC-SPECTRUM OF WATER [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
CHEMICAL PHYSICS LETTERS, 1974, 29 (02) :253-259
[9]   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
[10]   BOND FUNCTION PARAMETER TRANSFERABILITY IN SO-2, SF-2 AND SO2F2 [J].
BURTON, PG ;
CARLSEN, NR .
CHEMICAL PHYSICS LETTERS, 1977, 46 (01) :48-52