A new ab initio intermolecular potential energy surface and predicted rotational spectra of the Kr-H2O complex

We report a new three-dimensional ab initio intermolecular potential energy surface for the Kr-H(2)O complex with the H(2)O monomer fixed at its experimental averaged structure. Using the supermolecular approach, the intermolecular potential energies were evaluated at the coupled-cluster singles and...

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Veröffentlicht in:	The Journal of chemical physics 2012-12, Vol.137 (22), p.224314-224314
Hauptverfasser:	Lei, Jinping, Zhou, Yanzi, Xie, Daiqian, Zhu, Hua
Format:	Artikel
Sprache:	eng
Schlagworte:	Krypton - chemistry Quantum Theory Rotation Spectrum Analysis Water - chemistry
Online-Zugang:	Volltext
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