TY - JOUR
T1 - Pseudopotential floating spherical gaussian orbital calculations on group IV hydrides
AU - Topiol, Sid
AU - Moskowitz, Jules W.
AU - Frost, Arthur A.
AU - Ratner, Mark A.
N1 - Funding Information:
We are indebted to the National Science Foundation for partial support of this work, and to Prof. M. Goldstein of the ERDA Courant Computing Centre for a generous grant of computer time. A. A. Frost, The Floating Spherical Gaussian Orbital Method, in Modern Theoretical Chemistry, ed. H. F. Schaefer I11 (Plenum, New York, 1976), vol. 2. S. Topiol, A. A. Frost, J. W. Moskowitz and M. A. Ratner, J. Chem. Phys., 1977, 66, 51 30. A good deal of previous work on F.S.G.O. pseudopotentials exists. For example, cf J. C. Barthelat and P. H. Durand, Chem.Phys. Letters, 1972, 16, 63 ; J. Chem. Phys., 1974,71,505 ; G. Simons, J. Chem. Phys., 1971, 55, 756; A. M. Semkow, R. A. Suthers and J. W. Linnett, Chem. Phys. Letters, 1975, 32, 116; N. K. Ray and J. D. Switalski, J. Chem. Phys., 1975, 63, 5053. S. Topiol, A. A. Frost ,J. W. Moskowitz and M. A. Ratner, J. Amer. Chem. Suc., 1977,99,4276. J. C. Phillips and L. Kleinman, Phys. Rev., 1959, 116, 287. G. Simons, M. E. Zandler and E. R. Talaty, J. Amer. Chem. Soc., 1976, 98, 7869. (PAPER 8/007)
Copyright:
Copyright 2007 Elsevier B.V., All rights reserved.
PY - 1978
Y1 - 1978
N2 - 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 Si 2H6. An explanation of this observation is offered.
AB - 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 Si 2H6. An explanation of this observation is offered.
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U2 - 10.1039/F29787401521
DO - 10.1039/F29787401521
M3 - Review article
AN - SCOPUS:0142106686
VL - 74
SP - 1521
EP - 1527
JO - Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
JF - Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
SN - 0300-9238
ER -