Fast Computation of Analytical Second Derivatives with Effective Core Potentials: Application to Si8C12, Ge8C12, and Sn8C12

Date
1999-11-01
Authors
Bode, Brett
Gordon, Mark
Gordon, Mark
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Altmetrics
Authors
Research Projects
Organizational Units
Chemistry
Organizational Unit
Journal Issue
Series
Department
Chemistry
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.

Description
Keywords
Citation
DOI
Collections