Ab-initio potential

An example of a potential energy fiinction based on all these ideas is provided by the 10-parameter fiinction used [88] as a representation of ab initio potential energy curves for Fle-F and Ne-F ... 

Meuwly M and Hutson J M 1999 Morphing ab initio potentials a systematic study of Ne-HF J. Chem. Phys. 110 8338... 

Truhlar D G and Horowitz C J 1978 Functional representation of Liu and Siegbahn s accurate ab initio potential energy calculations for H + H2 J. Chem. Phys. 68 2466... 

Figure 47. Ab initio potential energy curves of the HI molecule. The unit of y axis is reaprocal centemeters.

An overview of the time-dependent wavepacket propagation approach for four-atom reactions together with the construction of ab initio potential energy surfaces sufficiently accurate for quantum dynamics calculations has been presented. Today, we are able to perform the full-dimensional (six degrees-of-freedom) quantum dynamics calculations for four-atom reactions. With the most accurate YZCL2 surface for the benchmark four-atom reaction H2 + OH <-> H+H2O and its isotopic analogs, we were able to show the following ... 

Figure 11. Ab initio potential parameter V3 vs. the difference in natural bond order, Ob-Oa, between the two ring CC bonds adjacent to the point of methyl substitution.

Perczel, A., O. Farkas, and I. G. Csizmadia. 1996. Peptide Models XVI. The Identification of Selected HCO-l-SER-NH2 Conformers via a Systematic Grid Search Using Ab Initio Potential Energy Surfaces. J. Comput. Chem. 17, 821-834. 

Absorption and Resonance Emission Spectra of S02(X1A2/C1B2) Calculated from Ab Initio Potential Energy and Transition Dipole Moment Surfaces. 

Vibrational Energies of CH4 and CH3D Using an Ab Initio Potential. 

Calculation of Resonance States of Non-Rotating HOC1 Using an Accurate Ab Initio Potential. 

A dynamical study of molecular collision requires a detailed knowledge of the interaction potential as an input. Ab initio potential energy (PE) values for a chemical reaction for different geometries are usually reported in the form of table of numbers resulting from sophisticated electronic structure calculations. However, for use in dynamical calculations, the PES must be known in some convenient analytical or numerically interpolated form, which is capable of generating potential and its derivatives accurately and efficiently at any arbitrary geometry. 

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