Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P 4 to Two P 2

The potential energy surface for the thermal decomposition of P → 2P was computed along the C reaction trajectory. Single-reference methods were not suitable for describing this complex bond-breaking process, so two multiconfigurational methods, namely, multistate complete active space second-order...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-07, Vol.122 (26), p.5742-5749
Hauptverfasser:	Oakley, Meagan S, Bao, Jie J, Klobukowski, Mariusz, Truhlar, Donald G, Gagliardi, Laura
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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