COUPLED-HARTREE-FOCK CALCULATIONS OF SUSCEPTIBILITIES AND MAGNETIC SHIELDING CONSTANTS .2. THE 2ND ROW HYDRIDES NAH, MGH2, ALH3, SIH4, PH3, H2S AND HCL

被引：46

作者：

HOLLER, R

LISCHKA, H

机构：

来源：

MOLECULAR PHYSICS | 1980年 / 41卷 / 05期

关键词：

D O I：

10.1080/00268978000103761

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

页码：1041 / 1050

页数：10

共 13 条

[1] 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 [J].

AHLRICHS, R ;

KEIL, F ;

LISCHKA, H ;

KUTZELNIGG, W ;

STAEMMLER, V .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (01) :455-463

[2]

CADE PE, 1967, J CHEM PHYS, V47, P649, DOI 10.1063/1.1711939

[3] EMPIRICAL EVALUATION OF INDIVIDUAL ELEMENTS IN NUCLEAR DIAMAGNETIC SHIELDING TENSOR BY ATOM DIPOLE METHOD [J].

GIERKE, TD ;

FLYGARE, WH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (21) :7277-&

[4] COUPLED-HARTREE-FOCK CALCULATIONS OF SUSCEPTIBILITIES AND MAGNETIC SHIELDING CONSTANTS .1. THE 1ST ROW HYDRIDES LIH, BEH2, BH3, CH4, NH3, H2O AND HF, AND THE HYDROCARBONS C2H2, C2H4 AND C2H6 [J].

HOLLER, R ;

LISCHKA, H .

MOLECULAR PHYSICS, 1980, 41 (05) :1017-1040

[5] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[6]

HUZINAGA S, 1971, APPROXIMATE ATOMIC F, P44106

[7] MAGNETIC-PROPERTIES OF LIH, HF, AND PH3 IN ITS C3V AND D3H STRUCTURE [J].

KEIL, F ;

AHLRICHS, R .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (06) :2671-2675

[8] Variable bases in SCF mo calculations [J].

Moccia, R. .

CHEMICAL PHYSICS LETTERS, 1970, 5 (05) :260-264

[9] CALCULATION OF NUCLEAR MAGNETIC SHIELDING OF SI-29, P-31, S-33 AND CL-35 USING A PSEUDOPOTENTIAL METHOD [J].

RIDARD, J ;

LEVY, B ;

MILLIE, P .

MOLECULAR PHYSICS, 1978, 36 (04) :1025-1035

[10]

RIDARD J, COMMUNICATION

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