Elastic scattering of two ground-state N atoms

被引:0
作者
Zhang Xiao-Niu [1 ]
Shi De-Heng [1 ]
Sun Jin-Feng [1 ]
Zhu Zun-Lue [1 ]
机构
[1] Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Peoples R China
基金
中国国家自然科学基金;
关键词
elastic scattering; total cross section; shape resonance; molecular parameter; POTENTIAL-ENERGY FUNCTION; CONFIGURATION-INTERACTION CALCULATIONS; AB-INITIO CALCULATIONS; SPECTROSCOPIC CONSTANTS; DIATOMIC-MOLECULES; SPECTRUM; CURVES;
D O I
暂无
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
An interaction potential for an N-2(X-1 Sigma(+)(g)) molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z, in the valence range. The potential is used to investigate the elastic scattering of two N atoms at energies from 1.0 x 10(-11) to 1.0 x 10(-4) a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and the shape of total elastic cross section curve is mainly dominated by the s-partial wave at very low collision energies. Three shape resonances are found in the total elastic cross sections. Concretely, the first one is very sharp and strong. It results from the g-partial-wave contribution and the resonant energy is 3.645x 10(-6) a.u. The second one is contributed by the h-partial wave and the resonant energy is 1.752 x 10(-5) a.u. This resonance is broadened by those from the d- and f-partial waves. The third one comes from the l = 6 partial wave contribution and the resonant energy is 3.522 x 10(-5) a.u. This resonance is broadened by those from the g- and h-partial waves. The N2(X1 Sigma(+)(g)) molecular parameters, which are determined at the current theoretical level, achieve very high accuracy due to the employment of the largest correlation-consistent basis set in the valence range.
引用
收藏
页数:8
相关论文
共 29 条
[1]   A NEW FUNCTIONAL FORM TO OBTAIN ANALYTICAL POTENTIALS OF TRIATOMIC-MOLECULES [J].
AGUADO, A ;
PANIAGUA, M .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) :1265-1275
[2]   2ND-ORDER PERTURBATION-THEORY WITH A COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD REFERENCE FUNCTION [J].
ANDERSSON, K ;
MALMQVIST, PA ;
ROOS, BO .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) :1218-1226
[3]  
[Anonymous], 2008, MOLPRO VERSION 2008
[4]  
[Anonymous], 1998, J PHYS CHEM REF DATA
[5]  
BUTTENBENDER G, 1934, ANN PHYS LEIPZING, V21, P57
[6]   THE ELECTRONIC GROUND-STATE OF MOLECULAR NITROGEN [J].
EDWARDS, S ;
RONCIN, JY ;
LAUNAY, F ;
ROSTAS, F .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1993, 162 (01) :257-267
[7]   NUMERICAL MC SCF AND CI CALCULATIONS OF THE GROUND-STATE POTENTIAL-ENERGY CURVE OF N-2 [J].
ERMLER, WC ;
HUANG, CW .
CHEMICAL PHYSICS LETTERS, 1985, 120 (02) :159-162
[8]   ABINITIO CALCULATIONS OF POTENTIAL-ENERGY CURVES AND TRANSITION MOMENTS OF 1-EPSILON+/G-STATE AND 1-EPSILON+/U-STATE OF N-2 [J].
ERMLER, WC ;
CLARK, JP ;
MULLIKEN, RS .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (01) :370-375
[9]   ABINITIO STUDY OF VALENCE STATE POTENTIAL-ENERGY CURVES OF N2 [J].
ERMLER, WC ;
MCLEAN, AD ;
MULLIKEN, RS .
JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (08) :1305-1314
[10]   STUDIES IN MOLECULAR STRUCTURE .5. COMPUTED SPECTROSCOPIC CONSTANTS FOR SELECTED DIATOMIC MOLECULES OF FIRST ROW [J].
FRAGA, S ;
RANSIL, BJ .
JOURNAL OF CHEMICAL PHYSICS, 1961, 35 (02) :669-&