New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations | Zendy

A. J. C. Varandas | Zendy; Sérgio Paulo Jorge Rodrigues | Zendy

Open Access

New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations

Author(s) -

A. J. C. Varandas,

Sérgio Paulo Jorge Rodrigues

Publication year - 2005

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/jp051434p

Subject(s) - rotational–vibrational spectroscopy , potential energy surface , ab initio , ground state , atomic physics , chemistry , potential energy , dissociation (chemistry) , ab initio quantum chemistry methods , physics , molecule , excited state , quantum mechanics

An accurate single-sheeted double many-body expansion potential energy surface has been obtained for the ground electronic state of the hydrogen cyanide molecule via a multiproperty fit to ab initio energies and rovibrational data. This includes 106 rovibrational levels and 2313 discrete points, which are fit with a rmsd of 4 cm(-1) and 2.42 kcal mol(-1), respectively, and seven zero first-derivatives that are reproduced at three stationary points. Since the potential also describes accurately the appropriate asymptotic limits at the various dissociation channels, it is commended both for the simulation of rovibrational spectra and reaction dynamics.

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