AB INITIO CALCULATIONS OF VIBRATIONAL LEVELS AND FRANCK-CONDON FACTORS FOR LASER-COOLABLE MOLECULES

Zhang, Chaoqun

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Description

Title

AB INITIO CALCULATIONS OF VIBRATIONAL LEVELS AND FRANCK-CONDON FACTORS FOR LASER-COOLABLE MOLECULES

Author(s)

Zhang, Chaoqun

Contributor(s)

Cheng, Lan

Issue Date

23-Jun-20

Keyword(s)

Theory and Computation

Abstract

Vibrational energy levels and Franck-Condon factors (FCFs) of laser-coolable molecules has attracted more and more attention because of their promising applications in quantum information science and search for fundamental physics. This presentation focuses on the calculations of vibrational energy levels and FCFs for SrOH and YbOH molecules, which play significant roles in the research of laser cooling. We calculated potential energy surfaces (PESs) for low-lying electronic states of these molecules using scalar relativistic equation-of-motion coupled-cluster (EOM-CC) methods[1]. A standard discrete variable representation (DVR) method[2,3] was then adopted for computations of vibrational energy levels, wavefunctions, and FCFs. The accuracy of the calculations was critically analyzed by comparing computational results with experiments[4,5]. Reference: [1] J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98, 7029 (1993). [2] D.T. Colbert and W.H. Miller, J. Chem. Phys. 96, 1982 (1992). [3] R.G. Littlejohn, M. Cargo, T. Carrington, K.A. Mitchell, and B. Poirier, J. Chem. Phys. 116, 8691 (2002). [4] D.T. Nguyen, T.C. Steimle, I. Kozyryev, M. Huang, and A.B. McCoy, J. Mol. Spectrosc. 347, 7 (2018). [5] E.T. Mengesha, A.T. Le, T.C. Steimle, L. Cheng, C. Zhang, B.L. Augenbraun, Z. Lasner, and J. Doyle, arXiv preprint arXiv:2002.05849 (2020).

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

English

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http://hdl.handle.net/2142/107508

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