FULL CL STUDIES OF THE COLLINEAR TRANSITION-STATE FOR THE REACTION F+H-2-]HF+H

被引：60

作者：

BAUSCHLICHER, CW ^{[1
]}

TAYLOR, PR ^{[1
]}

机构：

[1] ELORET INST,SUNNYVALE,CA 94087

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 86卷 / 02期

关键词：

D O I：

10.1063/1.452286

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：858 / 861

页数：4

共 18 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] A FULL CI TREATMENT OF NE ATOM - A BENCHMARK CALCULATION PERFORMED ON THE NAS CRAY 2 [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

TAYLOR, PR ;

PARTRIDGE, H .

CHEMICAL PHYSICS LETTERS, 1986, 126 (05) :436-440

[3] BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON HF AND NH2 [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

TAYLOR, PR ;

HANDY, NC ;

KNOWLES, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (03) :1469-1474

[4] BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON H2O, F, AND F- [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05) :2779-2783

[5]

BAUSCHLICHER CW, J CHEM PHYS

[6]

BAUSCHLICHER CW, 1986, J CHEM PHYS, V85, P3507

[7]

BROWN FB, 1985, J CHEM PHYS, V82, P5499

[8] 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-+

[9] ABINITIO CALCULATION OF REACTION ENERGIES .3. BASIS SET DEPENDENCE OF RELATIVE ENERGIES ON THE FH2 AND H2CO POTENTIAL-ENERGY SURFACES [J].

FRISCH, MJ ;

BINKLEY, JS ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) :1882-1893

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

HUZINAGA, S .

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

← 1 2 →