A Hartree-Fock interaction potential between a rigid asymmetric top and a spherical atom: (H2CO,He)

Barbara J. Garrison; William A. Lester; Henry F. Schaefer

doi:10.1063/1.431506

A Hartree-Fock interaction potential between a rigid asymmetric top and a spherical atom: (H₂CO,He)

Barbara J. Garrison, William A. Lester, Henry F. Schaefer

Chemistry

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

37 Scopus citations

Abstract

A basis set of better than "triple zeta plus polarization" quality is used to compute the interaction potential between a rigid H ₂CO(¹A₁) and He(¹S). The highly anisotropic energy surface has a slight attraction arising from induction effects at intermolecular separations around 9 a.u. It is fitted to a spherical harmonic expansion to facilitate scattering applications.

Original language	English (US)
Pages (from-to)	1449-1454
Number of pages	6
Journal	The Journal of chemical physics
Volume	63
Issue number	4
DOIs	https://doi.org/10.1063/1.431506
State	Published - 1975

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.431506

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title = "A Hartree-Fock interaction potential between a rigid asymmetric top and a spherical atom: (H2CO,He)",

abstract = "A basis set of better than {"}triple zeta plus polarization{"} quality is used to compute the interaction potential between a rigid H 2CO(1A1) and He(1S). The highly anisotropic energy surface has a slight attraction arising from induction effects at intermolecular separations around 9 a.u. It is fitted to a spherical harmonic expansion to facilitate scattering applications.",

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AU - Lester, William A.

AU - Schaefer, Henry F.

PY - 1975

Y1 - 1975

N2 - A basis set of better than "triple zeta plus polarization" quality is used to compute the interaction potential between a rigid H 2CO(1A1) and He(1S). The highly anisotropic energy surface has a slight attraction arising from induction effects at intermolecular separations around 9 a.u. It is fitted to a spherical harmonic expansion to facilitate scattering applications.

AB - A basis set of better than "triple zeta plus polarization" quality is used to compute the interaction potential between a rigid H 2CO(1A1) and He(1S). The highly anisotropic energy surface has a slight attraction arising from induction effects at intermolecular separations around 9 a.u. It is fitted to a spherical harmonic expansion to facilitate scattering applications.

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AN - SCOPUS:0005516227

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JF - The Journal of chemical physics

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ER -

A Hartree-Fock interaction potential between a rigid asymmetric top and a spherical atom: (H₂CO,He)

Abstract

All Science Journal Classification (ASJC) codes

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