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Improved Estimate of the Dissociation Energy of the Beryllium Dimer

Published

Author(s)

J A. Harkless

Abstract

Over the years, electronic structure theorists have frequently returned to the beryllium dimer and its dissociation energy as a problem of enduring popularity. There are two main reasons for this popularity. First, the beryllium dimer is one of the smallest diatoms systems available for study; in previous years it was one of the few affordable systems that could be treated with electronic structure. Continuing improvements in the availability of computing power have made it possible to apply methods of increasing accuracy to this system. In addition, description of the beryllium dimer is challenging for most methods, and almost completely impossible for simple, so-called black box techniques. Numerous high-accuracy quantum chemistry techniques have been applied to the dissociation energy problem; this poster includes the results of a quantum Monte Carlo (QMC) study of the dimer. In addition to investigating the success of the QMC method in general for this problem, we also investigate the effectiveness of different QMC trial function forms.
Citation
Improved Estimate of the Dissociation Energy of the Beryllium Dimer

Keywords

beryllium, beryllium dimer, dimer, dissociation energy

Citation

Harkless, J. (2002), Improved Estimate of the Dissociation Energy of the Beryllium Dimer, Improved Estimate of the Dissociation Energy of the Beryllium Dimer (Accessed February 21, 2024)
Created February 1, 2002, Updated February 17, 2017