UNLINKED CLUSTER EFFECTS IN MOLECULAR ELECTRONIC-STRUCTURE .1. HCN AND HNC MOLECULES

被引:71
作者
TAYLOR, PR
BACSKAY, GB
HURLEY, AC
HUSH, NS
机构
[1] UNIV SYDNEY,DEPT THEORET CHEM,SYDNEY 2006,NEW S WALES,AUSTRALIA
[2] CSIRO,DIV CHEM PHYS,CLAYTON 3168,VICTORIA,AUSTRALIA
关键词
D O I
10.1063/1.436848
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:1971 / 1979
页数:9
相关论文
共 34 条
[1]   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
[2]   DIRECT DETERMINATION OF PAIR NATURAL ORBITALS - NEW METHOD TO SOLVE MULTI-CONFIGURATION HARTREE-FOCK PROBLEM FOR 2-ELECTRON WAVE-FUNCTIONS [J].
AHLRICHS, R ;
DRIESSLER, F .
THEORETICA CHIMICA ACTA, 1975, 36 (04) :275-287
[3]  
AHLRICHS R, 1975, J CHEM PHYS, V63, P4685, DOI 10.1063/1.431254
[4]   METHODS FOR EFFICIENT EVALUATION OF INTEGRALS FOR GAUSSIAN TYPE BASIS SETS [J].
AHLRICHS, R .
THEORETICA CHIMICA ACTA, 1974, 33 (02) :157-167
[5]  
Bagus P. S., COMMUNICATION
[6]  
Bendtsen J., 1974, Journal of Raman Spectroscopy, V2, P407, DOI 10.1002/jrs.1250020412
[7]  
CHADWICK BM, 1973, MOL SPECTROSCOPY, V1
[8]   DETECTION OF MILLIMETER WAVE SPECTRUM OF HYDROGEN ISOCYANIDE, HNC [J].
CRESWELL, RA ;
PEARSON, EF ;
WINNEWISSER, M ;
WINNEWISSER, G .
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1976, 31 (3-4) :221-224
[9]   APPROXIMATION OF D-TYPE AND F-TYPE ORBITALS BY SPHERICAL GAUSSIAN FUNCTIONS [J].
DRIESSLER, F ;
AHLRICHS, R .
CHEMICAL PHYSICS LETTERS, 1973, 23 (04) :571-574
[10]  
HERZBERG G, 1945, INFRA RED RAMAN SPEC