THEORETICAL-STUDIES OF THE POTENTIAL SURFACE FOR THE F+H-2-]HF+H REACTION

被引:77
作者
BAUSCHLICHER, CW [1 ]
WALCH, SP [1 ]
LANGHOFF, SR [1 ]
TAYLOR, PR [1 ]
JAFFE, RL [1 ]
机构
[1] ELORET INST, SUNNYVALE, CA 94087 USA
关键词
D O I
10.1063/1.454098
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:1743 / 1751
页数:9
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共 34 条
[1]   THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].
AHLRICHS, R ;
SCHARF, P ;
EHRHARDT, C .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898
[2]   IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205 [J].
AHLRICHS, R ;
BOHM, HJ ;
EHRHARDT, C ;
SCHARF, P ;
SCHIFFER, H ;
LISCHKA, H ;
SCHINDLER, M .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (03) :200-208
[3]   GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].
ALMLOF, J ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077
[4]  
ALMLOF J, MOLECULE VECTORIZED
[5]   ON THE ELECTRON-AFFINITY OF THE OXYGEN ATOM [J].
BAUSCHLICHER, CW ;
LANGHOFF, SR ;
PARTRIDGE, H ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (06) :3407-3410
[6]   FULL CL STUDIES OF THE COLLINEAR TRANSITION-STATE FOR THE REACTION F+H-2-]HF+H [J].
BAUSCHLICHER, CW ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02) :858-861
[7]   POTENTIAL-ENERGY SURFACE INCLUDING ELECTRON CORRELATION FOR F+H2-]FH+H - REFINED LINEAR SURFACE [J].
BENDER, CF ;
SCHAEFER, HF ;
PEARSON, PK ;
ONEIL, SV .
SCIENCE, 1972, 176 (4042) :1412-&
[8]   POTENTIAL-ENERGY SURFACE INCLUDING ELECTRON CORRELATION FOR CHEMICAL F+H2-]FH+H .1. PRELIMINARY SURFACE [J].
BENDER, CF ;
SCHAEFER, HF ;
ONEIL, SV ;
PEARSON, PK .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (09) :4626-&
[9]   SINGLET AND TRIPLET ENERGY SURFACES OF NIH2 [J].
BLOMBERG, MRA ;
SIEGBAHN, PEM .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (09) :5682-5692
[10]   THEORETICAL CHARACTERIZATION OF NEGATIVE-IONS - CALCULATION OF THE ELECTRON-AFFINITIES OF CARBON, OXYGEN, AND FLUORINE [J].
BOTCH, BH ;
DUNNING, TH .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (12) :6046-6056