D+D2 QUASI-CLASSICAL RATE-CONSTANT CALCULATIONS ON PARALLEL COMPUTERS

被引:6
作者
LAGANA, A
GARCIA, E
GERVASI, O
BARAGLIA, R
LAFORENZA, D
PEREGO, R
机构
[1] UNIV BASQUE COUNTRY, DEPT QUIM FIS, BILBAO, SPAIN
[2] UNIV PERUGIA, CTR CALCOLO, I-06100 PERUGIA, ITALY
[3] CTR NAZL UNIV CALCOLO ELETTR, PISA, ITALY
来源
THEORETICA CHIMICA ACTA | 1991年 / 79卷 / 3-4期
关键词
PARALLEL COMPUTING; SHARED MEMORY; DISTRIBUTED MEMORY; QUASI-CLASSICAL TRAJECTORIES; RATE CONSTANTS;
D O I
10.1007/BF01113700
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
The calculation of rate constant values of the H + H2 reaction for an extended range of excited vibrational states of the diatomic molecule and temperatures is relevant to the modeling of H- sources. To investigate the effect of isotopic substitutions on the efficiency of vibrational deexcitation processes, we extended the calculations to the D + D2 system. These calculations were carried out using a program restructured to run on a shared memory vector and parallel computer. The dependence of the efficiency of vibrational deexcitation processes from both the initial vibrational state and temperature of reactants is reported. Restructuring strategies adopted for implementing the program on both shared and distributed memory computers as well as speedups achieved on both types of machines are also discussed.
引用
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页码:323 / 333
页数:11
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