R-matrix calculation of Rydberg states of CO

被引:107
作者
Tennyson, J [1 ]
机构
[1] UNIV LONDON UNIV COLL, DEPT PHYS & ASTRON, LONDON WC1E 6BT, ENGLAND
关键词
D O I
10.1088/0953-4075/29/24/024
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Valence and Rydberg bound states of CO are studied ab initio using the UK molecular R-matrix code and electron-CO+ scattering calculations. Results are presented for singlet and triplet Sigma(+) and Pi states of CO at R = 2.132 a(0). Various models for both the CO+ target and the full calculation are tested and the stability of the final models is demonstrated. Final calculations employ complete active space (GAS) target states, with and without further excitation, and up to 13 target states in the close-coupling expansion. The best model underestimates the ionization potential of CO by 0.1 eV and finds quantum defects systematically slightly higher than those observed, by up to 0.07. The prospects for further improvement of these calculations are discussed.
引用
收藏
页码:6185 / 6201
页数:17
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