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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 117, 2019 - Issue 13: Atoms, Molecules, and Clusters in Motion
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Atoms, Molecules and Clusters in Motion

Electronic and vibrational spectroscopy of the low-lying states of potassium mono-sulphide KS, and comparison in the series of MS (M = Li, Na, K, Rb, Cs)

, , ORCID Icon, & ORCID Icon
Pages 1653-1662 | Received 05 Nov 2018, Accepted 11 Dec 2018, Published online: 29 Dec 2018
 

ABSTRACT

Potential energy curves (PECs) of the lowest electronic states of the potassium mono-sulphide KS have been determined with highly correlated ab initio calculations, using internally contracted multi reference interaction configuration methods including Davidson correction (MRCI + Q) with and without considering spin-orbit effects. For the three low-lying bound states, we report a set of spectroscopic parameters including equilibrium distances, dissociation energies, vibrational and rotational constants. The effects of spin-orbit-induced changes on these parameters are also discussed. An analysis of the properties of the three bound states, X2Π, 12Σ+ and 22Π, illustrates the common characteristics of the whole series of compounds in the MS family (M = Li, Na, K, Rb, Cs). Indeed, the shapes of the PECs of these bound states are strongly affected by the interactions between the two ionic states, 2Σ+ and 2Π, correlating at large internuclear separations (RMS) to the first ionic dissociation limit [M+ + S] and the electronic states correlating to the three/four lowest dissociation limits. The spectroscopy of these low-lying electronic states and the lifetime of their vibrational levels are thus affected by the spin-orbit interactions which are mainly related to the S atom and consequently common to all alkali-metal mono-sulphides.

GRAPHICAL ABSTRACT

Acknowledgments

We gratefully acknowledge the support of the COST Action CM1405 entitled MOLIM: Molecules in Motion.

Disclosure statement

No potential conflict of interest was reported by the authors.

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