LI+HCL RIOSA CROSS-SECTION CALCULATIONS ON PARALLEL COMPUTERS

被引:15
作者
AGUILAR, A
GIMENEZ, X
LUCAS, JM
GERVASI, O
LAGANA, A
机构
[1] UNIV PERUGIA, CTR CALCOLO, I-06100 PERUGIA, ITALY
[2] UNIV PERUGIA, DIPARTMENTO CHIM, I-06100 PERUGIA, ITALY
来源
THEORETICA CHIMICA ACTA | 1991年 / 79卷 / 3-4期
关键词
PARALLEL COMPUTING; SHARED MEMORY; DISTRIBUTED MEMORY; CROSS SECTIONS; REACTIVE INFINITE ORDER SUDDEN APPROXIMATION; CHEMICAL REACTIONS;
D O I
10.1007/BF01113691
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 Infinite Order Sudden Approximation calculations have been performed using a computational procedure restructed to run on parallel computers. Computationally intensive sections of the code are analyzed and speedups obtained from a parallel restructuring discussed. The significant speedup obtained on a shared-memory parallel machine has allowed us to perform extensive calculations of the energy dependence of the integral and differential reactive cross sections of the Li + HCl system. A comparison with results of a quasiclassical and an experimental study is also performed.
引用
收藏
页码:191 / 198
页数:8
相关论文
共 58 条
[1]   QUANTUM-MECHANICAL TREATMENT OF THE F+H2-]HF+H REACTION [J].
BAER, M ;
JELLINEK, J ;
KOURI, DJ .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06) :2962-2977
[2]   WEAK AND STRONG INTERACTIONS IN CHEMICAL-REACTIONS [J].
BAER, M .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (11) :4545-4550
[3]   SELECTION-RULES AND QUASI SELECTION-RULES IN 3-BODY EXCHANGE-REACTIONS [J].
BAER, M .
MOLECULAR PHYSICS, 1973, 26 (02) :369-376
[4]   COPLANAR QUANTUM-MECHANICAL STUDY OF EXCHANGE-REACTION HF+H [J].
BAER, M .
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (01) :493-495
[5]  
BAER M, 1986, THEORY CHEM REACTION, P167
[6]  
BAER M, 1973, J CHEM PHYS, V57, P3441
[7]  
BAER M, 1989, CHEM PHYS LETT, V158, P363
[8]   REACTIVE AND INELASTIC SUDDEN ROTATIONAL APPROXIMATION IN THE BODY-FIXED FRAME [J].
BARG, GD ;
DROLSHAGEN, G .
CHEMICAL PHYSICS, 1980, 47 (02) :209-234
[9]   STUDY OF THE REACTION DYNAMICS OF LI+HF, HCL BY THE CROSSED MOLECULAR-BEAMS METHOD [J].
BECKER, CH ;
CASAVECCHIA, P ;
TIEDEMANN, PW ;
VALENTINI, JJ ;
LEE, YT .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (06) :2833-2850
[10]  
Bowman J. M., 1986, THEORY CHEM REACTION, P47