Effect of spin-orbit corrections on the F+D2→DF+D reaction

被引：31

作者：

Honvault, P ^{[1
]}

Launay, JM ^{[1
]}

机构：

[1] Univ Rennes 1, CNRS, PALMS, UMR 6627, F-35042 Rennes, France

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 303卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(99)00219-5

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：

Accurate three-dimensional quantum-mechanical calculations have been carried out at 90 and 240 meV collision energies using the new ab initio adiabatic potential energy surface of Hartke, Stark and Werner, which includes spin-orbit corrections added to the entrance arrangement of the ground-state potential energy surface. A collision energy threshold, which was absent when using the former potential energy surface without spin-orbit corrections, appears near 15 meV in calculations performed on the new potential energy surface. These corrections do not improve the agreement between theoretical and experimental results. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：657 / 663

页数：7

共 36 条

[1] Spin-orbit effects in the reaction of F(2P) with H2 [J].

Alexander, MH ;

Werner, HJ ;

Manolopoulos, DE .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (14) :5710-5713

[2] CLASSICAL DYNAMICS CALCULATIONS FOR THE F+H2-]HF+H REACTION ON 2 RECENT POTENTIAL-ENERGY SURFACES [J].

AOIZ, FJ ;

BANARES, L ;

HERRERO, VJ ;

RABANOS, VS .

CHEMICAL PHYSICS LETTERS, 1994, 218 (5-6) :422-432

[3] ENERGY-DEPENDENCE OF THE REACTION CROSS-SECTION FOR THE F+H2(UPSILON=0,J=0,1,2)-]HF(UPSILON')+H REACTION FROM QUASI-CLASSICAL TRAJECTORY CALCULATIONS [J].

AOIZ, FJ ;

BANARES, L ;

HERRERO, VJ ;

RABANOS, VS .

CHEMICAL PHYSICS, 1994, 187 (03) :227-240

[4] THE F+HD-]DF(HF)+H(D) REACTION REVISITED - QUASI-CLASSICAL TRAJECTORY STUDY ON AN AB-INITIO POTENTIAL-ENERGY SURFACE AND COMPARISON WITH MOLECULAR-BEAM EXPERIMENTS [J].

AOIZ, FJ ;

BANARES, L ;

HERRERO, VJ ;

RABANOS, VS ;

STARK, K ;

WERNER, HJ .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (23) :9248-9262

[5] Ab initio simulation of molecular beam experiments for the F+H-2->HF+H reaction [J].

Aoiz, FJ ;

Banares, L ;

MartinezHaya, B ;

Castillo, JF ;

Manolopoulos, DE ;

Stark, K ;

Werner, HJ .

JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (36) :6403-6414

[6] CLASSICAL DYNAMICS FOR THE F+H2-]HF+H REACTION ON A NEW AB-INITIO POTENTIAL-ENERGY SURFACE - A DIRECT COMPARISON WITH EXPERIMENT [J].

AOIZ, FJ ;

BANARES, L ;

HERRERO, VJ ;

RABANOS, VS ;

STARK, K ;

WERNER, HJ .

CHEMICAL PHYSICS LETTERS, 1994, 223 (03) :215-226

[7] Reaction cross sections and rate constants for the F+H-2(D-2)->HF(DF)+H(D) reactions from quasiclassical trajectory calculations on a potential energy surface [J].

Aoiz, FJ ;

Banares, L ;

Herrero, V ;

Stark, K ;

Werner, HJ .

CHEMICAL PHYSICS LETTERS, 1996, 254 (5-6) :341-348

[8] F-D-2 state resolved reactive scattering at 180 and 240 meV collision energies .2. Quasi-classical cross sections. A comparison with the experimental results [J].

Aoiz, FJ ;

Banares, L ;

Faubel, M ;

MartinezHaya, B ;

Rusin, LY ;

Tappe, U ;

Toennies, JP .

CHEMICAL PHYSICS, 1996, 207 (2-3) :245-259

[9] State-to-state differential cross sections for the reaction F+D2 at 90 meV:: A crossed molecular beam experiment and a quantum mechanical study [J].

Baer, M ;

Faubel, M ;

Martínez-Haya, B ;

Rusin, LY ;

Tappe, U ;

Toennies, JP .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (23) :9694-9710

[10] Integral and differential state-to-state cross-sections for the reactions F+D-2 (v(i)=O,j(i))->DF(v(f),j(f))+D: A comparison between three-dimensional quantum mechanical and experimental results [J].

Baer, M ;

Faubel, M ;

MartinezHaya, B ;

Rusin, LY ;

Tappe, U ;

Toennies, JP ;

Stark, K ;

Werner, HJ .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (07) :2743-2745

← 1 2 3 4 →