Transport Cross Sections and Collision Integrals for O(3P)-O(3P) Interaction

被引:0
|
作者
Buchowiecki, Marcin [1 ]
Szabo, Peter [2 ,3 ]
机构
[1] Univ Szczecin, Inst Phys, Wielkopolska 15, PL-70451 Szczecin, Poland
[2] Katholieke Univ Leuven, Dept Chem, Celestijnenlaan 200F, B-3001 Leuven, Belgium
[3] Royal Belgian Inst Space Aeron BIRA IASB, Ave Circulaire 3, B-1180 Brussels, Belgium
关键词
Oxygen; Potential energy curves; Transport cross sections; Collision integrals; WKB approximation; PARAMETERS; MIXTURES; PLASMAS;
D O I
10.1007/s11090-023-10441-9
中图分类号
TQ [化学工业];
学科分类号
0817 ;
摘要
New collision integrals and transport cross sections for O(P-3)-O(P-3) interaction are reported in the 300-30000 K range. Those values are based on a new set of potential energy curves (PECs) calculated with the multireference configuration interaction method. The results of the classical and semiclassical WKB (Wentzel-Kramers-Brillouin) methods are compared, excellent performance of the classical approach is shown (discrepancy much lower than 1% even at room temperature). In particular, the classical and WKB methods agree very well for the repulsive potentials effectively reducing overall uncertainty.
引用
收藏
页码:755 / 763
页数:9
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