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.
引用
收藏
页码:6365 / 6372
页数:8
相关论文
共 50 条
  • [21] PSEUDOPOTENTIAL CALCULATIONS FOR THE POTENTIAL-ENERGY CURVES AND TRANSITION DIPOLE-MOMENTS OF THE NAHG SYSTEM
    CZUCHAJ, E
    REBENTROST, F
    STOLL, H
    PREUSS, H
    CHEMICAL PHYSICS LETTERS, 1991, 178 (2-3) : 246 - 252
  • [22] Potential Energy Curves for Excited States of Ar in He and Transition Rate Constants in ArHe Calculated By Ab Initio Methods
    Ghildina, A. R.
    Pershin, A. A.
    Mebel, A. M.
    Heaven, M. C.
    2018 INTERNATIONAL CONFERENCE LASER OPTICS (ICLO 2018), 2018, : 98 - 98
  • [23] POTENTIAL-ENERGY CURVES AND TRANSITION MOMENTS FOR THE LOW-LYING ELECTRONIC STATES OF THE SI2 MOLECULE
    PEYERIMHOFF, SD
    BUENKER, RJ
    CHEMICAL PHYSICS, 1982, 72 (1-2) : 111 - 118
  • [24] Low-lying electronic states of the OH radical: Potential energy curves, dipole moment functions, and transition probabilities
    Qin, X.
    Zhang, S. D.
    JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 2014, 65 (12) : 2017 - 2022
  • [25] Low-lying electronic states of the OH radical: Potential energy curves, dipole moment functions, and transition probabilities
    X. Qin
    S. D. Zhang
    Journal of the Korean Physical Society, 2014, 65 : 2017 - 2022
  • [26] Theoretical study of the electronic structure of KLi molecule: Adiabatic and diabatic potential energy curves and dipole moments
    Dardouri, Riadh
    Habli, Hela
    Oujia, Brahim
    Gadea, Florent Xavier
    CHEMICAL PHYSICS, 2012, 399 : 65 - 79
  • [27] Accurate potential energy curves, spectroscopic parameters, transition dipole moments, and transition probabilities of 21 low-lying states of the CO+ cation
    Xing, Wei
    Shi, Deheng
    Zhang, Jicai
    Sun, Jinfeng
    Zhu, Zunlue
    JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2018, 210 : 62 - 73
  • [28] THEORY OF ALKALI-HALIDE PHOTOFRAGMENTATION - POTENTIAL-ENERGY CURVES AND TRANSITION DIPOLE-MOMENTS
    ZEIRI, Y
    BALINTKURTI, GG
    JOURNAL OF MOLECULAR SPECTROSCOPY, 1983, 99 (01) : 1 - 24
  • [29] Potential Energy Curves, Transition Dipole Moments, and Franck-Condon Factors of the 12 Low-Lying States of BrO- Anion
    Yin, Yuan
    Shi, Deheng
    Sun, Jinfeng
    Zhu, Zunlue
    JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 121 (43): : 8207 - 8216
  • [30] ABINITIO POTENTIAL CURVES AND ELECTRONIC-TRANSITION MOMENTS OF CS+
    LARSSON, M
    CHEMICAL PHYSICS LETTERS, 1985, 117 (04) : 331 - 335