Interaction of Th with H0/–/+: Combined Experimental and Theoretical Thermodynamic Properties

High-level electronic structure calculations of the low-lying energy electronic states for ThH, ThH–, and ThH+ are reported and compared to experimental measurements. The inclusion of spin–orbit coupling is critical to predict the ground-state ordering as inclusion of spin–orbit switches the coupled...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2022-01, Vol.126 (2), p.198-210
Hauptverfasser:	Vasiliu, Monica, Peterson, Kirk A, Marshall, Mary, Zhu, Zhaoguo, Tufekci, Burak A, Bowen, Kit H, Dixon, David A
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters Anions Basis sets Chemical calculations Electrical energy Hamiltonians INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Online-Zugang:	Volltext
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