Fast Computation of Analytical Second Derivatives with Effective Core Potentials: Application to Si8C12, Ge8C12, and Sn8C12
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The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).
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The Department of Chemistry was founded in 1880.
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1880-present
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- College of Liberal Arts and Sciences (parent college)
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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.
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The following article appeared in Journal of Chemical Physics 111 (1999): 8778, and may be found at doi:10.1063/1.480225.