Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→X1Σ+ absorption/emission spectroscopy

Correlated ab initio methods (CASPT2 and CCSD(T)) in conjunction with the ANO-RCC basis sets were used to calculate potential energy curves (PECs) of the ground, valence, and Rydberg electronic states of CsH with the inclusion of the scalar relativistic effects. The spectroscopic constants of bound...

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Veröffentlicht in:	The Journal of chemical physics 2017-03, Vol.146 (10), p.104304-104304
Hauptverfasser:	Škoviera, Ján, Neogrády, Pavel, Louis, Florent, Pitoňák, Michal, Černušák, Ivan
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption Anharmonicity Banded structure Cesium Cesium hydrides Chemical Physics Chemical Sciences Electron states Emission spectra Energy levels Fine structure Mathematical models Numerical integration or physical chemistry Physics Potential energy Relativistic effects Schrodinger equation Spectrum analysis Theoretical and Wave functions
Online-Zugang:	Volltext
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