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; Mark A Ratner

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, Mark A Ratner

Northwestern University

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

7 Citations (Scopus)

Abstract

A recently proposed model potential scheme is used to replace the Is 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
Pages (from-to)	4276-4278
Number of pages	3
Journal	Journal of the American Chemical Society
Volume	99
Issue number	13
Publication status	Published - 1977

ASJC Scopus subject areas

Chemistry(all)

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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 Is 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, {Mark A}",

year = "1977",

language = "English",

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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, Mark A

PY - 1977

Y1 - 1977

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AB - A recently proposed model potential scheme is used to replace the Is 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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JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 13

ER -

A new, simple ab initio pseudopotential for use in floating spherical gaussian orbital calculations. 2. Some results for hydrocarbons

Abstract

ASJC Scopus subject areas

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