NDLI: Potential energy curves and spectroscopic parameters of the 24 Λ-S states and 54 Ω states of the F2 + cation including the spin-orbit coupling effect*

Content Provider	Springer Nature Link
Author	Liu, Hui Shi, Deheng Sun, Jinfeng Zhu, Zunlue
Copyright Year	2016
Abstract	This work calculated the PECs of 24 Λ-S states and 54 Ω states of F2 + cation. The calculations were done with the CASSCF method, which was followed by the internally contracted MRCI approach. Core-valence correlation correction, scalar relativistic correction and basis set extrapolation were taken into account. Of these 24 Λ-S states, the 22Σg −, 22Σu −, 24Σg −, 14Δu, and 24Πg states were found to be repulsive. The X2Πg, A2Πu 14Δg, 14Πg and 24Πg states were found to be inverted with the spin-orbit coupling effect included. The 12Δg, 24Πu, 14Πg, 14Σu +, 22Πu, 14Σg −, 24Σu −, and 12Σg + states were found to be weakly bound. The 24Σu − state had double wells. The avoided crossings of PECs were observed between the A2Πu and 22Πu states, the X2Πg and 22Πg states, the 12Σu − and 22Σu − states, the 14Πu and 24Πu states, and the 14Σ− g and 24Σ− g states. Some spectroscopic parameters were determined and the vibrational properties of several weakly-bound states were predicted. The spin-orbit coupling effect on the spectroscopic parameters was evaluated. Comparison with available experimental data shows that the methodology used in this paper is highly accurate for this system.
Starting Page	1
Ending Page	15
Page Count	15
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	70
Issue Number	11
e-ISSN	14346079
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2016-11-17
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Molecular Physics and Chemical Physics Atomic, Molecular, Optical and Plasma Physics Physical Chemistry Quantum Physics Quantum Information Technology, Spintronics Spectroscopy/Spectrometry Applications of Nonlinear Dynamics and Chaos Theory
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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