Journal
CHEMICAL PHYSICS LETTERS
Volume 521, Issue -, Pages 31-35Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2011.11.048
Keywords
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Funding
- Grants-in-Aid for Scientific Research [22350010, 09J07180] Funding Source: KAKEN
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We present twelve potential energy curves for the electronic ground and low-lying excited states of (CaH+)-Ca-40 molecule calculated by the complete active space second-order perturbation theory (CASPT2), and determine the electronic transition dipole moments (TDM) between the electronic and vibrational ground and excited states. From this information, we discuss the most preferable electronic and vibrational states for the laser induced fluorescence (LIF) experiment in all calculated states. This Letter provides computational data for spectroscopic experiments of CaH+ molecular ion. (C) 2011 Elsevier B. V. All rights reserved.
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