1978Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical PhysicsRequires access

Pseudopotential floating spherical gaussian orbital calculations on group IV hydrides

Sid Topiol, Jules W. Moskowitz, Arthur A. Frost, Mark A. Ratner

Open publisher page 6 citations

Abstract

A modification of the floating spherical gaussian orbital (F.S.G.O.) method, in which the core orbitals are replaced by a pseudopotential, is used to perform electronic structure calculations on the series of group IV compounds XH3, YH3(X, Y = C, Si, Ge). The good geometry predictions of the all electron F.S.G.O. method for such group IV compounds are reproduced in the present scheme. In addition a partial improvement of the orbital energies over those of the all-electron F.S.G.O. results for C2H6 is observed. Rather good orbital energies are also found for Si2H6. An explanation of this observation is offered.

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What this paper is about

A modification of the floating spherical gaussian orbital (F.S.G.O.) method, in which the core orbitals are replaced by a pseudopotential, is used to perform electronic structure calculations on the series of group IV compounds XH3, YH3(X, Y = C, Si, Ge). The good geometry predictions of the all electron F.S.G.O. method for such group IV compounds are reproduced in the present scheme. In addition a partial improvement of the orbital energies over those of the all-electron F.S.G.O. results for C2H6 is observed. Rather good orbital energies are also found for Si2H6. An explanation of this observation is offered.

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Available abstract

A modification of the floating spherical gaussian orbital (F.S.G.O.) method, in which the core orbitals are replaced by a pseudopotential, is used to perform electronic structure calculations on the series of group IV compounds XH3, YH3(X, Y = C, Si, Ge). The good geometry predictions of the all electron F.S.G.O. method for such group IV compounds are reproduced in the present scheme. In addition a partial improvement of the orbital energies over those of the all-electron F.S.G.O. results for C2H6 is observed. Rather good orbital energies are also found for Si2H6. An explanation of this observation is offered.

Key concepts: Pseudopotential, Atomic orbital, Chemistry, Gaussian, Group (periodic table), Molecular orbital, Electron, Atomic physics

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