论文信息 - Distributed approximating functional approach to fitting and predicting potential surfaces. 1. Atom-atom potentials

Distributed approximating functional approach to fitting and predicting potential surfaces. 1. Atom-atom potentials

Abstract A procedure is presented for obtaining an analytical representation of the potential energy for a diatomic system, knowing the potential only at finite number of internuclear separations. The approach is based on the distributed approximating functional (DAF), which has the property of delivering comparable accuracy for approximating a function and its derivatives, given such limited input data. The method is illustrated by applications to several atom-atom potentials, including those for the Li 2 and H 2 systems.

Donald J. Kouri | David K. Hoffman | Anatoli M. Frishman | Rimantas Rakauskas

[1] D. Hoffman,et al. Properties of the optimum distributed approximating function class propagator for discretized and continuous wave packet propagations , 1992 .

[2] Omar A. Sharafeddin,et al. Analytic banded approximation for the discretized free propagator , 1991 .

[3] B. Montgomery Pettitt,et al. Monte Carlo evaluation of real-time Feynman path integrals for quantal many-body dynamics: Distributed approximating functions and Gaussian sampling , 1993 .

[4] P. Kusch,et al. An analysis of the A 1Σu+–X 1Σg+ band system of 7Li2 , 1977 .

[5] Wilfried Meyer,et al. Ground- and excited-state properties of Li2 and Li2+ from ab initio calculations with effective core polarization potentials , 1985 .

[6] D. Hoffman,et al. Time-to-energy transform of wavepackets using absorbing potentials. Time-independent wavepacket-Schrödinger and wavepacket-Lippmann—Schwinger equations , 1993 .

[7] L. Wolniewicz,et al. Accurate Adiabatic Treatment of the Ground State of the Hydrogen Molecule , 1964 .

[8] Dalgarno,et al. Dispersion coefficients for alkali-metal dimers. , 1994, Physical review. A, Atomic, molecular, and optical physics.