THRESHOLD EFFECTS AND REACTION BARRIER IN THE LI+FH REACTION AND ITS ISOTOPIC VARIANTS

被引：19

作者：

LAGANA, A ^{[1
]}

DEASPURU, GO ^{[1
]}

AGUILAR, A ^{[1
]}

GIMENEZ, X ^{[1
]}

LUCAS, JM ^{[1
]}

机构：

[1] UNIV BARCELONA,DEPT QUIM FIS,E-08028 BARCELONA,SPAIN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 30期

关键词：

D O I：

10.1021/j100030a012

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：

Threshold effects are a sensitive function of the mass of the isotopic substitute in the Li + FX (X = H, D, T) series of reactions. Quantum and quasiclassical calculations were carried out to find a rationale for these effects, Extended calculations were also performed to evaluate detailed reactive properties of the Li + FH reaction. This allowed an investigation of the applicability both of the J shifting model when evaluating the reactive cross sections from zero total angular momentum probabilities and of the main features of the reactive dynamics. Additional detailed tests of the suitability of the used PES were carried out by comparing calculated and measured detailed product properties.

引用

页码：11696 / 11700

页数：5

共 21 条

[11] WHERE ARE EMBARRASSINGLY PARALLEL PROBLEMS - THE ATOM-DIATOM QUASI-CLASSICAL REACTIVITY
LAGANA, A
GERVASI, O
BARAGLI, R
LAFORENZA, D
PEREGO, R
[J]. THEORETICA CHIMICA ACTA, 1993, 84 (4-5): : 413 - 421
[12] LAGANA A, 1987, FARADAY DISCUSS CHEM, V84, P104
[13] LAGANA A, 1989, VECTOR PARALLEL REST
[14] LAGANA A, 1985, J MOL STRUC-THEOCHEM, V120, P187
[15] EVIDENCE FOR THE DEEP POTENTIAL WELL OF LI+HF FROM BACKWARD GLORY SCATTERING
LOESCH, HJ
STIENKEMEIER, F
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (12) : 9598 - 9602
[16] PALMIERI P, 1989, J CHEM PHYS, V91, P7302
[17] ACCURATE 3D-QUANTUM REACTIVE PROBABILITIES OF LI+FH
PARKER, GA
PACK, RT
LAGANA, A
[J]. CHEMICAL PHYSICS LETTERS, 1993, 202 (1-2) : 75 - 81
[18] PARKER GA, 1995, J CHEM PHYS, V107, P1238
[19] PENDERGAST P, COMMUNICATION
[20] WERNER HJ, 1993, C DYNAMICS MOL COLLI

← 1 2 3 →