PNO-CI (PAIR NATURAL-ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .3. MOLECULES MGH2, ALH3, SIH4, PH3 (PLANAR AND PYRAMIDAL), H2S, HCL, AND AR ATOM

被引：136
作者：
AHLRICHS, R
KEIL, F
LISCHKA, H
KUTZELNIGG, W
STAEMMLER, V
机构：
[1] UNIV KARLSRUHE,INST PHYS CHEM,KARLSRUHE,FED REP GER
[2] RUHR UNIV BOCHUM,LEHRSTUHL THEORET CHEM,BOCHUM,FED REP GER
来源：
JOURNAL OF CHEMICAL PHYSICS | 1975年 / 63卷 / 01期
关键词：
D O I：
10.1063/1.431073
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：455 / 463
页数：9
相关论文
共 27 条
[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 CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .4. A STUDY OF MOLECULES BEH2, BE2H4 AND BE3H6 [J].
AHLRICHS, R .
THEORETICA CHIMICA ACTA, 1970, 17 (05) :348-&
[4]   AB INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .I. BEH2 MOLECULE IN ITS GROUND STATE [J].
AHLRICHS, R ;
KUTZELNI.W .
THEORETICA CHIMICA ACTA, 1968, 10 (05) :377-&
[5]  
CADE PE, 1967, J CHEM PHYS, V47, P649, DOI 10.1063/1.1711939
[6]   CORRELATION ENERGY FOR ATOMIC SYSTEMS [J].
CLEMENTI, E .
JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (09) :2248-&
[7]   AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES [J].
CLEMENTI, E .
IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) :2-&
[8]   CORRELATION ENERGY OF NEUTRAL ARGON ATOM [J].
COOPER, ER ;
KELLY, HP .
PHYSICAL REVIEW A, 1973, 7 (01) :38-42
[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]   A QUANTUM VARIATIONAL CALCULATION FOR HCHO [J].
FOSTER, JM ;
BOYS, SF .
REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :303-304
123