Pseudopotential floating spherical gaussian orbital calculations on group IV hydrides
Sid Topiol, Jules W. Moskowitz, Arthur A. Frost, Mark A. Ratner
Abstract
Sid Topiol, Jules W. Moskowitz, Arthur A. Frost, Mark A. Ratner
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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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