DOI: 10.1063/1.467997. <i>Ab</i> <i>initio</i> Hartree–Fock self-consistent-field molecular dynamics study of structure and dynamics of Li8

Ab initio Hartree–Fock self-consistent-field molecular dynamics study of structure and dynamics of Li8

10.1063/1.467997

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An ab initio Hartree–Fock-based molecular dynamics scheme is formulated and applied to study structural and dynamical properties of the Li8 cluster. Three new locally stable isomers of the cluster—of a C3v, a Cs, and a D2d symmetry, respectively—are identified. The main emphasis is on exploring the cluster dynamics as a function of its energy. The simulations indicate that the cluster undergoes a solid-to-liquid-like transition as its energy is increased. An analysis of the transition is given at the level of detail which approximates that of studies utilizing semiempirical potentials. In particular, isomer-specific mechanisms of the phenomenon are described. The computational efficiency of the scheme is achieved through code optimizations and use of parallel processing. The approach is critically evaluated and directions of future work are outlined.

Bibliography

Jellinek, J., BonacÌiÄ-KouteckÃ½, V., Fantucci, P., & Wiechert, M. (1994). Abâinitio HartreeâFock self-consistent-field molecular dynamics study of structure and dynamics of Li8. The Journal of Chemical Physics, 101(11), 10092â10100.

Authors 4

J. Jellinek (first)
V. Bonac̆ić-Koutecký (additional)
P. Fantucci (additional)
M. Wiechert (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:15 p.m.)
Indexed	1 month, 1 week ago (July 12, 2025, 6:52 p.m.)
Issued	30 years, 8 months ago (Dec. 1, 1994)
Published	30 years, 8 months ago (Dec. 1, 1994)
Published Print	30 years, 8 months ago (Dec. 1, 1994)

Funders 0

None

BibTeX

@article{Jellinek_1994, title={Ab initio Hartree–Fock self-consistent-field molecular dynamics study of structure and dynamics of Li8}, volume={101}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.467997}, DOI={10.1063/1.467997}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jellinek, J. and Bonac̆ić-Koutecký, V. and Fantucci, P. and Wiechert, M.}, year={1994}, month=dec, pages={10092–10100} }

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