COMPETING MECHANISMS AND PRODUCTS PROPERTIES FOR THE BE+HF REACTION

被引：7

作者：

ALVARINO, JM ^{[1
]}

HERNANDEZ, ML ^{[1
]}

MARGARIDO, J ^{[1
]}

LAGANA, A ^{[1
]}

机构：

[1] UNIV PERUGIA, DEPARTIMENTO CHIM, I-06100 PERUGIA, ITALY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 02期

关键词：

D O I：

10.1063/1.459705

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：

Reactive properties of the Be + HF reaction have been investigated theoretically using a new fit of the ab initio potential energy values. The dependency of the reactive dynamics upon both the partition of the initial energy among the various diatomic degrees of freedom and the features of the potential energy surface is analyzed by discussing the structure of detailed products' properties and the evolution of the reactive cross section with collision energy. Dynamical properties of competing reaction paths are also investigated by carrying out a detailed examination of selected trajectory plots. © 1990 American Institute of Physics.

引用

页码：1082 / 1088

页数：7

共 42 条

[21]

LAGANA A, 1989, J CHEM SOC F2, V85, P1281

[22] A SLIDING MASS MODEL TO RATIONALIZE EFFECTS OF REAGENT ROTATION ON REACTION CROSS-SECTIONS [J].

LOESCH, H .

CHEMICAL PHYSICS, 1986, 104 (02) :213-227

[23] THE DYNAMICS OF THE REACTION SR+HF(V=1)-]SRF+H - EFFECT OF ROTATION [J].

MAN, CK ;

ESTLER, RC .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (06) :2779-2785

[24] EFFECT OF REACTANT ROTATION ON REACTIVITY - COMPARISON OF EXACT COPLANAR RESULTS AND A MODEL CALCULATION FOR H + H-2 [J].

MAYNE, HR ;

MINICK, SK .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (06) :1400-1404

[25] INFORMATION ON THE IMPACT PARAMETER DEPENDENCE OF THE BA+HI-]BAL(NU =8)+H REACTION [J].

NODA, C ;

MCKILLOP, JS ;

JOHNSON, MA ;

WALDECK, JR ;

ZARE, RN .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (02) :856-864

[26] DYNAMICS OF A PROTOTYPE ALKALI HYDROGEN-HALIDE EXCHANGE-REACTION ON AN ABINITIO POTENTIAL-ENERGY SURFACE [J].

NOORBATCHA, I ;

SATHYAMURTHY, N .

CHEMICAL PHYSICS, 1983, 77 (01) :67-91

[27] EFFECT OF REAGENT ROTATION ON CROSS-SECTION FOR THE REACTION LI + FH-]LIF + H [J].

NOORBATCHA, I ;

SATHYAMURTHY, N .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (06) :1766-1767

[28] A POTENTIAL-ENERGY SURFACE FOR THE LI+HCL REACTION [J].

PALMIERI, P ;

GARCIA, E ;

LAGANA, A .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (01) :181-190

[29] 2-CONFIGURATION MC POTENTIAL-ENERGY SURFACE FOR THE REACTION OF MG WITH HF [J].

PANIAGUA, M ;

DELAVEGA, JMG ;

COLLADO, JRA ;

SANZ, JC ;

ALVARINO, JM ;

LAGANA, A .

CHEMICAL PHYSICS, 1986, 101 (01) :55-65

[30] 2-CONFIGURATION POTENTIAL-ENERGY SURFACE FOR THE CA+HF-]CAF+H REACTION [J].

PANIAGUA, M ;

SANFABIAN, E .

CHEMICAL PHYSICS, 1987, 114 (02) :241-249

← 1 2 3 4 5 →