Density Functional Calculations of Thermochemical Equilibria

Computationally practical quantum-mechanical methods are needed in order to determine the ideal-gas thermodynamic properties of moderate-size molecules. In this work, we attempt to utilize density functional theory with B3LYP functional to calculate thermodynamic quantities of organic molecules of m...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1998-02, Vol.102 (9), p.1568-1575
Hauptverfasser:	Cheng, Hansong, Parekh, Vipul S, Mitchell, John W, Hayes, Kathryn S
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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