AN ABINITIO CALCULATION OF THE BARRIER TO INVERSION IN NF3+

被引：11

作者：

NGUYEN, MT ^{[1
]}

HA, TK ^{[1
]}

机构：

[1] SWISS FED INST TECHNOL,PHYS CHEM LAB,CH-8092 ZURICH,SWITZERLAND

来源：

CHEMICAL PHYSICS LETTERS | 1986年 / 123卷 / 06期

关键词：

D O I：

10.1016/0009-2614(86)80058-6

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：537 / 540

页数：4

共 17 条

[1]

ALLEN LC, 1982, J CHEM PHYS, V57, P1818

[2] ABINITIO SCF STUDY OF HYPERFINE COUPLINGS, GEOMETRIES, AND INVERSION BARRIERS IN THE ISOELECTRONIC RADICALS NF3+, CF3, AND BF3- [J].

BENZEL, MA ;

MAURICE, AM ;

BELFORD, RL ;

DYKSTRA, CE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (12) :3802-3805

[3] THE BARRIER TO INVERSION IN NF3+ [J].

BERKOWITZ, J ;

GREENE, JP .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3383-3386

[4]

BINKLEY JS, PROGRAM GAUSSIAN 82

[5]

DAVIDSON ER, 1976, INT J QUANTUM CHEM S, V10, P21

[6] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[7] Geometry and barriers to internal rotation in Hartree-Fock theory [J].

Freed, K. F. .

CHEMICAL PHYSICS LETTERS, 1968, 2 (04) :255-256

[8] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS [J].

FRISCH, MJ ;

POPLE, JA ;

BINKLEY, JS .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3265-3269

[9] DIPHOSPHENE (HP=PH) AND PHOSPHINO-PHOSPHINIDENE (H2P-P) - AN ABINITIO SCF AND CI STUDY OF STABILITY AND ELECTRONIC-STRUCTURE [J].

HA, TK ;

NGUYEN, MT ;

RUELLE, P .

CHEMICAL PHYSICS, 1984, 87 (01) :23-29

[10] APPROXIMATE 4TH-ORDER PERTURBATION-THEORY OF ELECTRON CORRELATION ENERGY [J].

KRISHNAN, R ;

POPLE, JA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (01) :91-100

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