Ab initio R-matrix/multichannel quantum defect theory study of nitric oxide

被引:27
作者
Hiyama, M [1 ]
Child, MS [1 ]
机构
[1] Phys & Theoret Chem Lab, Oxford OX3 1QZ, England
关键词
D O I
10.1088/0953-4075/35/5/316
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Ab initio R-matrix techniques are combined with multi-channel quantum defect theory to determine the properties of arbitrarily highly excited electronic states of nitric oxide. Results are obtained for I = 0-4 channels associated with the four lowest NO+ target channels, namely (1)Sigma(+), E-3(+), (3)Pi and (3)Delta. Energy and bond length variations of the quantum defect functions for all target states are reported. Certain small surface amplitude R-matrix poles also serve to determine the energies of valence states. Diabatic potential curves for Rydberg states converging to the (1)Sigma(+) and (3)Sigma(+) target states and for the valence states are presented. Systematic jumps in the psigma quantum defects for all target states as the bond length increases beyond R = 2.5 an are attributed to Rydbergization of the antibonding 2psigma* molecular orbital.
引用
收藏
页码:1337 / 1351
页数:15
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