Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

11-1999

Journal or Book Title

Journal of Chemical Physics

Volume

111

Issue

19

First Page

8778

Last Page

8784

DOI

10.1063/1.480225

Abstract

An improved method is described for the computation of integrals involving effective core potentials. The improved method provides better scalability to higher angular momenta as well as improved speed. The new method is also applied to the determination of the minimum energy structures of Si8C12, Ge8C12, and Sn8C12, main group analogs of the Ti8C12compounds (known as metcars). Relative energies, geometries, and vibrational frequencies are reported for several novel structures.

Comments

The following article appeared in Journal of Chemical Physics 111 (1999): 8778, and may be found at doi:10.1063/1.480225.

Rights

Copyright 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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