Configuration interaction study on the low-lying electronic states of strontium hydride cation including spin-orbit coupling.

Title Configuration interaction study on the low-lying electronic states of strontium hydride cation including spin-orbit coupling.
Authors D. Shi; X. Liu; S. Shan; H. Xu; B. Yan
Journal Spectrochim Acta A Mol Biomol Spectrosc
DOI 10.1016/j.saa.2017.02.054
Abstract

Ab initio calculations on low-lying electronic states of strontium hydride cations, SrH(+), have been performed using the internally contracted multi-reference configuration interaction (icMRCI) method with Davidson correction (+Q). Spin-orbit coupling (SOC) effect between the singlet and triplet states of SrH(+) has been investigated for the first time. The potential energy curves (PECs) of a total of 12 ?-S states, as well as the 23 ? states generated from the ?-S states after considering the SOC effect, have been calculated. The spectroscopic constants and transition properties, including the transition dipole moments, the Franck-Condon factors, and the radiative lifetimes, have been obtained based on the calculated PECs. It indicates that the SOC effect plays a non-negligible role in electronic states of SrH(+). Our study should shed light on the structure and behavior of low-lying electronic states and should pave further experimental studies on the spectroscopy of strontium hydride cations.

Citation D. Shi; X. Liu; S. Shan; H. Xu; B. Yan.Configuration interaction study on the low-lying electronic states of strontium hydride cation including spin-orbit coupling.. Spectrochim Acta A Mol Biomol Spectrosc. 2017;180:2936. doi:10.1016/j.saa.2017.02.054

Related Elements

Strontium

See more Strontium products. Strontium (atomic symbol: Sr, atomic number: 38) is a Block S, Group 2, Period 5 element with an atomic weight of 87.62 . Strontium Bohr ModelThe number of electrons in each of Strontium's shells is [2, 8, 18, 8, 2] and its electron configuration is [Kr] 5s2. The strontium atom has a radius of 215 pm and a Van der Waals radius of 249 pm. Strontium was discovered by William Cruickshank in 1787 and first isolated by Humphry Davy in 1808. In its elemental form, strontium is a soft, silvery white metallic solid that quickly turns yellow when exposed to air. Elemental StrontiumCathode ray tubes in televisions are made of strontium, which are becoming increasingly displaced by other display technologies pyrotechnics and fireworks employ strontium salts to achieve a bright red color. Radioactive isotopes of strontium have been used in radioisotope thermoelectric generators (RTGs) and for certain cancer treatments. In nature, most strontium is found in celestite (as strontium sulfate) and strontianite (as strontium carbonate). Strontium was named after the Scottish town where it was discovered.

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