Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level ab Initio Calculations

The analytical, full-dimensional, and global representation of the potential energy surface of NH3 in the lowest adiabatic electronic state developed previously (Marquardt, R.; et al. J. Phys. Chem. B 2005, 109, 8439–8451) is improved by adjustment of parameters to an enlarged set of electronic ener...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (32), p.7502-7522
Hauptverfasser:	Marquardt, Roberto, Sagui, Kenneth, Zheng, Jingjing, Thiel, Walter, Luckhaus, David, Yurchenko, Sergey, Mariotti, Fabio, Quack, Martin
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Coupled cluster theory Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
Online-Zugang:	Volltext
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