A New, Simple ab Initio Pseudopotential for Use in Floating Spherical Gaussian Orbital Calculations. 2. Some Results for Hydrocarbons

S. Topiol; A. A. Frost; J. W. Moskowitz; M. A. Ratner

doi:10.1021/ja00455a011

A New, Simple ab Initio Pseudopotential for Use in Floating Spherical Gaussian Orbital Calculations. 2. Some Results for Hydrocarbons

S. Topiol, A. A. Frost, J. W. Moskowitz, M. A. Ratner

Chemistry

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

A recently proposed model potential scheme is used to replace the 1s core orbitals for carbon in FSGO calculations, Comparisons with all-electron FSGO results indicate good agreement for C2H6, C2H4, C2H2, C3H6 (cyclopropane), and LiCH3.

Original language	English (US)
Pages (from-to)	4276-4278
Number of pages	3
Journal	Journal of the American Chemical Society
Volume	99
Issue number	13
DOIs	https://doi.org/10.1021/ja00455a011
State	Published - 1977

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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10.1021/ja00455a011

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title = "A New, Simple ab Initio Pseudopotential for Use in Floating Spherical Gaussian Orbital Calculations. 2. Some Results for Hydrocarbons",

abstract = "A recently proposed model potential scheme is used to replace the 1s core orbitals for carbon in FSGO calculations, Comparisons with all-electron FSGO results indicate good agreement for C2H6, C2H4, C2H2, C3H6 (cyclopropane), and LiCH3.",

author = "S. Topiol and Frost, {A. A.} and Moskowitz, {J. W.} and Ratner, {M. A.}",

year = "1977",

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journal = "Journal of the American Chemical Society",

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AU - Topiol, S.

AU - Frost, A. A.

AU - Moskowitz, J. W.

AU - Ratner, M. A.

PY - 1977

Y1 - 1977

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AB - A recently proposed model potential scheme is used to replace the 1s core orbitals for carbon in FSGO calculations, Comparisons with all-electron FSGO results indicate good agreement for C2H6, C2H4, C2H2, C3H6 (cyclopropane), and LiCH3.

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JF - Journal of the American Chemical Society

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A New, Simple ab Initio Pseudopotential for Use in Floating Spherical Gaussian Orbital Calculations. 2. Some Results for Hydrocarbons

Abstract

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