Potential energy curves and dipole transition moments for electronic states of ArHe and HeNe

被引:19
|
作者
Petsalakis, ID
Theodorakopoulos, G
Liebermann, HP
Buenker, RJ
机构
[1] Natl Hellen Res Fdn, Inst Theoret & Phys Chem, GR-11635 Athens, Greece
[2] Berg Univ Gesamthsch Wuppertal, Fachbereich 9, D-42097 Wuppertal, Germany
来源
JOURNAL OF CHEMICAL PHYSICS | 2001年 / 115卷 / 14期
关键词
D O I
10.1063/1.1398100
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
Relativistic core-potential calculations have been carried out on the ground and excited Omega states of ArHe and HeNe correlating with the atomic limits Ar*(3p(5)4s, P-3,P-1) and Ne*(2p(5)3s, P-3, P-1), respectively, and with ground-state He atoms. The potential energy curves of the excited states of ArHe are repulsive. The potential energy curves of the 0(-)(I), 1(I) and 0(+)(II)2p sigma --> 3s states of HeNe show a local Rydberg minimum at 2.8 bohr and a barrier at 4.0 bohr, while the other excited state potentials of HeNe are repulsive. For both ArHe and HeNe, large dipole transition moments are calculated connecting the ground state with states dissociating to atomic limits from which radiative transitions to the atomic ground state are allowed. Small but nonzero dipole transition moments are obtained for short internuclear distances for the transitions from the 1(I) state, which correlates with the metastable P-3(2) state of Ar (in ArHe) or Ne (in HeNe). The radiative lifetime of the 1(I) state of HeNe (estimated from the vertical transition at 2.8 bohr) is 18 mus. (C) 2001 American Institute of Physics.
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页码:6365 / 6372
页数:8
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