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

[1] POTENTIAL-ENERGY SURFACE INCLUDING ELECTRON CORRELATION FOR F+H2-]FH+H - REFINED LINEAR SURFACE
BENDER, CF
SCHAEFER, HF
PEARSON, PK
ONEIL, SV
[J]. SCIENCE, 1972, 176 (4042) : 1412 - &
[2] POTENTIAL-ENERGY SURFACE INCLUDING ELECTRON CORRELATION FOR CHEMICAL F+H2-]FH+H .1. PRELIMINARY SURFACE
BENDER, CF
SCHAEFER, HF
ONEIL, SV
PEARSON, PK
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (09) : 4626 - &
[3] ELECTRONIC SPLITTING BETWEEN 2B1 AND 2A1 STATES OF NH2 RADICAL
BENDER, CF
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (10) : 4798 - &
[4] MC-SCF AND CI CALCULATIONS FOR AMMONIA MOLECULE
DEJARDIN, P
KOCHANSK.E
VEILLARD, A
ROOS, B
SIEGBAHN, P
[J]. 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-
KARI, RE
CSIZMADIA, IG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (09) : 4337 - +
[7] ONE-ELECTRON PROPERTIES OF AMMONIA COMPUTED FROM NEAR-HARTREE-FOCK WAVEFUNCTIONS
LAWS, EA
STEVENS, RM
LIPSCOMB, WN
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) : 2029 - &
[8] VALENCE EXCITED-STATES OF CH .1. POTENTIAL CURVES
LIE, GC
HINZE, J
LIU, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (04) : 1872 - 1886
[9] DIFFUSE ORBITALS IN LOWER STATES OF OXYGEN MOLECULE
MOROKUMA, K
KONISHI, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (01) : 402 - &
[10] BARRIER HEIGHT FOR EXCHANGE-REACTION F+HF-]FH+F
ONEIL, SV
SCHAEFER, HF
BENDER, CF
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1974, 71 (01) : 104 - 106

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