EFFICIENT WAY TO COMPUTE GAS-SURFACE POTENTIAL WITH APPLICATION TO DOUBLE RAINBOW SCATTERING

被引:12
作者
DION, DR
BARKER, JA
MERRILL, RP
机构
[1] IBM CORP,RES LAB,SAN JOSE,CA 95193
[2] CORNELL UNIV,DEPT CHEM ENGN,ITHACA,NY 14853
关键词
D O I
10.1016/0009-2614(78)80456-4
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
Assuming that the total atom-crystal atom potential is a pair-wise sum of gas atom-crystal atom Lennard-Jones 12-6 potentials, we described a fast, efficient algorithm for numerically finding the total potential of a gas atom near a crystal surface. The algorithm consits of explicitly summing over part of the solid and then performing integrations over the rest. The algorithm is used in computing Ne scattering distributions from a static Ag (111) surface and the resulting double rainbow" scattering distributin is described and discussed. © 1978."
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页码:298 / 303
页数:6
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