THE RAMSAUER MINIMUM OF METHANE

被引:28
作者
GIANTURCO, FA
RODRIGUESRUIZ, JA
SANNA, N
机构
[1] UNIV MALAGA,DEPT QUIM FIS,E-29071 MALAGA,SPAIN
[2] CASPUR,CTR SUPERCOMP APPLICAT UNIV RES,I-00185 ROME,ITALY
关键词
D O I
10.1088/0953-4075/28/7/020
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Vibrationally elastic, rotationally-summed cross sections for electron collisions with CH4 are calculated with ab initio static + exchange (SE) interactions and using a symmetry-adapted, single-centre expansion (SCE) representation for the close-coupled (CC) equations. The dynamical correlation forces are included through a local density-functional theory (DFT) approach. Both integral and differential cross sections are calculated at the Ramsauer-Townsend (RT) minimum and at energies close to it. Comparisons with experiments and with previous calculations show that the present approach exhibits one of the best overall accords with measurements while still keeping the computational effort within modest limits.
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收藏
页码:1287 / 1300
页数:14
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