CL CALCULATIONS FOR INVERSION BARRIER OF AMMONIA

被引：66

作者：

STEVENS, RM ^{[1
]}

机构：

[1] HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138

来源：

JOURNAL OF CHEMICAL PHYSICS | 1974年 / 61卷 / 05期

关键词：

D O I：

10.1063/1.1682217

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：2086 / 2090

页数：5

共 21 条

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[2] POTENTIAL-ENERGY SURFACE INCLUDING ELECTRON CORRELATION FOR CHEMICAL F+H2-]FH+H .1. PRELIMINARY SURFACE [J].

BENDER, CF ;

SCHAEFER, HF ;

ONEIL, SV ;

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SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (10) :4798-&

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DEJARDIN, P ;

KOCHANSK.E ;

VEILLARD, A ;

ROOS, B ;

SIEGBAHN, P .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (10) :5546-5553

[5]

Gershgorn Z., 1968, Int. J. Quant. Chem, V2, P751

[6] CONFIGURATION INTERACTION WAVEFUNCTIONS AND COMPUTED INVERSION BARRIERS FOR NH3 AND CH3- [J].

KARI, RE ;

CSIZMADIA, IG .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (09) :4337-+

[7] ONE-ELECTRON PROPERTIES OF AMMONIA COMPUTED FROM NEAR-HARTREE-FOCK WAVEFUNCTIONS [J].

LAWS, EA ;

STEVENS, RM ;

LIPSCOMB, WN .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2029-&

[8] VALENCE EXCITED-STATES OF CH .1. POTENTIAL CURVES [J].

LIE, GC ;

HINZE, J ;

LIU, B .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (04) :1872-1886

[9] DIFFUSE ORBITALS IN LOWER STATES OF OXYGEN MOLECULE [J].

MOROKUMA, K ;

KONISHI, H .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (01) :402-&

[10] BARRIER HEIGHT FOR EXCHANGE-REACTION F+HF-]FH+F [J].

ONEIL, SV ;

SCHAEFER, HF ;

BENDER, CF .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1974, 71 (01) :104-106

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