Global analytical potential energy surface for large amplitude nuclear motions in ammonia

Article Abstract:

An analytical, full-dimensional, and global representation of the potential energy surface of ammonia in the lowest adiabatic electronic state is developed, and parameters are determined by adjustment to ab initio data and thermochemical data for several low-lying dissociation channels. The representation is distinguished by giving a qualitatively correct description of the potential energy for very large amplitude displacements of the nuclei from equilibrium.

Thermochemistry

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Dynamic and spectroscopic studies of single molecules physisorbed on graphite substrates. 1. Theoretical approach

Article Abstract:

The homogenous line shapes of the infrared spectrum of single small molecules adsorbed on a graphite substrate are determined by applying a renormalization technique to the Hamiltonian of the system. The theoretical approach presented is devoted to the profile spectrum associated with a vibrational mode for single small molecules adsorbed on perfect graphite substrates.

Usage, Infrared spectroscopy, Graphite

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Dynamic and spectroscopic studies of single molecules physisorbed on graphite substrates. 2. Application to the ammonia molecule

Article Abstract:

The potential energy surfaces (PESs) for the interaction between the molecule and the graphite crystal are described in detail. The molecule exhibits two quasi-equivalent angular position minima of energy along the perpendicular axis to the surface.

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