DIFFERENTIAL AND INTEGRAL CROSS-SECTIONS FOR THE INELASTIC-SCATTERING OF NO (X(2)PI) BY AR BASED ON A NEW AB-INITIO POTENTIAL-ENERGY SURFACE

被引:105
作者
ALEXANDER, MH
机构
[1] Department of Chemistry and Biochemistry, University of Maryland, College Park
关键词
D O I
10.1063/1.465702
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
New ab initio potential energy surfaces for the Ar-NO (X 2PI) system are reported based on correlated electron pair approximation (CEPA) calculations. The fitted, rigid-rotor surface was then used in full close-coupling calculations of differential and integral cross sections for excitation of NO at a center-of-mass energy of 442 cm-1 (0.0548 eV), as well as differential cross sections at lower energies of 119 and 149 cm-1 (0.0145 and 0.0185 eV). The calculated cross sections are compared with those determined using earlier electron-gas potential energy surfaces and with the results of available experimental measurements. In general, the new CEPA potential energy surfaces yield very good agreement with available experimental integral and differential cross sections. Both theory and experiment reveal a significant tendency for population of final rotational states of II(A'') reflection symmetry.
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页码:7725 / 7738
页数:14
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