Extensin of Gaussian-2 (G2) Theory to Molecules Containing Third-Row Atoms $Ga-Kr^{\dag}$

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1995

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Ohio State University

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Gaussian-2 (G2) theory is extended to molecules containing the third-row non-transition elements Ga-Kr. Basis sets compatible with those used in G2 theory for molecules containing first- and second-row atoms have been derived. Atomic spin-orbit corrections are explicitly incorporated into the G2 energies. The average absolute deviation for 40 test reactions is 1.70 kcal/mol. Molecular spin-orbit corrections are very significant in some cases, and their inclusion reduces the average absolute deviation to 1.37 kcal/mol.

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$^{\dag}$Acknowledgment: This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences, under Contract No. W-31-109-ENG-38.
Author Institution: Argonne National Laboratory, Argonne, Illinois 60439; Australian National University, Canberra, ACT, 0200 Australia

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http://hdl.handle.net/1811/29920

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1990-1999