Bond angles in disiloxane: A pseudo-potential electronic structure study

C. A. Ernst; A. L. Allred; Mark A. Ratner; M. D. Newton; G. V. Gibbs; J. W. Moskowitz; Sid Topiol

doi:10.1016/0009-2614(81)85643-6

Bond angles in disiloxane: A pseudo-potential electronic structure study

C. A. Ernst^*, A. L. Allred, Mark A. Ratner, M. D. Newton, G. V. Gibbs, J. W. Moskowitz, Sid Topiol

^*Corresponding author for this work

Chemistry

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

68 Scopus citations

Abstract

Calculations using effective potentials demonstrate sensitivity of the SiOSi bond angle to basis set. The important polarization functions for obtaining reasonable bond angles are oxygen d functions have greater population. No significant angular variation of the pπ-dπ bonding is obtained; rather, coulombic and steric repulsions open the SiOSi angle.

Original language	English (US)
Pages (from-to)	424-429
Number of pages	6
Journal	Chemical Physics Letters
Volume	81
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(81)85643-6
State	Published - Aug 1 1981

Funding

We are grateful to the Chemistry Division of the NSF for partial support of this research. The research at Brookhaven National Laboratory is under contract with the US Department of Energy, and is supported by its Office of Basic Energy Sciences.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Bond angles in disiloxane: A pseudo-potential electronic structure study",

abstract = "Calculations using effective potentials demonstrate sensitivity of the SiOSi bond angle to basis set. The important polarization functions for obtaining reasonable bond angles are oxygen d functions have greater population. No significant angular variation of the pπ-dπ bonding is obtained; rather, coulombic and steric repulsions open the SiOSi angle.",

author = "Ernst, {C. A.} and Allred, {A. L.} and Ratner, {Mark A.} and Newton, {M. D.} and Gibbs, {G. V.} and Moskowitz, {J. W.} and Sid Topiol",

note = "Funding Information: We are grateful to the Chemistry Division of the NSF for partial support of this research. The research at Brookhaven National Laboratory is under contract with the US Department of Energy, and is supported by its Office of Basic Energy Sciences.",

year = "1981",

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doi = "10.1016/0009-2614(81)85643-6",

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T1 - Bond angles in disiloxane

T2 - A pseudo-potential electronic structure study

AU - Ernst, C. A.

AU - Allred, A. L.

AU - Ratner, Mark A.

AU - Newton, M. D.

AU - Gibbs, G. V.

AU - Moskowitz, J. W.

AU - Topiol, Sid

N1 - Funding Information: We are grateful to the Chemistry Division of the NSF for partial support of this research. The research at Brookhaven National Laboratory is under contract with the US Department of Energy, and is supported by its Office of Basic Energy Sciences.

PY - 1981/8/1

Y1 - 1981/8/1

N2 - Calculations using effective potentials demonstrate sensitivity of the SiOSi bond angle to basis set. The important polarization functions for obtaining reasonable bond angles are oxygen d functions have greater population. No significant angular variation of the pπ-dπ bonding is obtained; rather, coulombic and steric repulsions open the SiOSi angle.

AB - Calculations using effective potentials demonstrate sensitivity of the SiOSi bond angle to basis set. The important polarization functions for obtaining reasonable bond angles are oxygen d functions have greater population. No significant angular variation of the pπ-dπ bonding is obtained; rather, coulombic and steric repulsions open the SiOSi angle.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Bond angles in disiloxane: A pseudo-potential electronic structure study

Abstract

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