NDLI: Theoretical study on thirteen Λ-S states of the SiN radical: potential energy curves, spectroscopic parameters and spin-orbit couplings

Content Provider	Springer Nature Link
Author	Xing, Wei Shi, Deheng Sun, Jinfeng Zhu, Zunlue
Copyright Year	2013
Abstract	The spectroscopic properties of nineteen Ω states generated from the eight Λ-S bound states of SiN radicals are studied in detail using an ab initio quantum chemical method for the first time. The potential energy curves (PECs) are calculated by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson modification (icMRCI+Q). The spin-orbit coupling is accounted for by the Breit-Pauli Hamiltonian using the cc-pCVTZ basis set. Scalar relativistic correction calculations are made using the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. Core-valence correlation corrections are included with a cc-pCVTZ basis set. All the PECs are extrapolated to the complete basis set limit. The convergent behavior is discussed with respect to the basis set and level of theory. The effect of core-electron correlations on the energy splitting is studied. Using the PECs, the spectroscopic parameters of twelve Λ-S and nineteen Ω bound states are evaluated. At the icMRCI+Q/CV+DK+56 theoretical level, the spin-orbit coupling splitting energy of the A 2 ΠΛ-S state is found to be 88.45 cm-1, which agrees well with the recent measurements of 89.09 cm-1. Moreover, other spectroscopic parameters are also in fair agreement with their respective measurements. The effect of SO coupling on the vibrational levels is discussed. It shows that the spectroscopic parameters of the twelve Λ-S and nineteen Ω bound states reported here can be expected to be reliably predicted ones.
Starting Page	1
Ending Page	14
Page Count	14
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	67
Issue Number	11
e-ISSN	14346079
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2013-11-15
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 Nonlinear Dynamics
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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