PNO-CEPA CALCULATION OF BARRIER HEIGHT FOR COLLINEAR ATOM EXCHANGE-REACTION H'+BRH-]H'BR+H

被引：31

作者：

BOTSCHWINA, P ^{[1
]}

MEYER, W ^{[1
]}

机构：

[1] UNIV KAISERSLAUTERN,FACHBEREICH CHEM,D-6750 KAISERSLAUTERN,FED REP GER

来源：

JOURNAL OF CHEMICAL PHYSICS | 1977年 / 67卷 / 05期

关键词：

D O I：

10.1063/1.435083

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：2390 / 2391

页数：2

共 19 条

[1]

[Anonymous], 1966, GAS PHASE REACTION R

[2] PNO-CEPA CALCULATION OF COLLINEAR POTENTIAL-ENERGY BARRIERS FOR THERMONEUTRAL EXCHANGE-REACTIONS [J].

BOTSCHWINA, P ;

MEYER, W .

CHEMICAL PHYSICS, 1977, 20 (01) :43-52

[3]

DUNNING TH, UNPUBLISHED

[4] REACTIONS OF ATOMIC-HYDROGEN AND DEUTERIUM WITH HBR AND DBR [J].

ENDO, H ;

GLASS, GP .

JOURNAL OF PHYSICAL CHEMISTRY, 1976, 80 (14) :1519-1526

[5] RE-EVALUATION OF BEBO METHOD [J].

GILLIOM, RD .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (11) :5027-5028

[6]

Hotop H., 1975, Journal of Physical and Chemical Reference Data, V4, P539, DOI 10.1063/1.555524

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

HUZINAGA, S .

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

[8] ACTIVATION ENERGIES FROM BOND ENERGIES .1. HYDROGEN TRANSFER REACTIONS [J].

JOHNSTON, HS ;

PARR, C .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1963, 85 (17) :2544-&

[9]

JORAAN RM, 1975, J CHEM PHYS, V63, P1691

[10]

KUTZELNIGG W, MODERN THEORETICAL C, V2

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