Effect of electron correlation on the H2CO-He interaction potential

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

doi:10.1063/1.431174

Effect of electron correlation on the H₂CO-He interaction potential

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

Chemistry

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17 Scopus citations

Abstract

A previously reported Hartree-Fock (HF) interaction potential between H₂CO(¹A₁) and He(¹S) is modified through a series of configuration interaction (CI) calculations. The CI contribution is described by a three-term (l = 0,1,2) Legendre polynomial expansion in the angle θ formed by the direction of incidence of He and the CO bond of formaldehyde. No significant azimuthal angle dependence is obtained. Correlation is found to have little effect in the strongly anisotropic repulsive region of the interaction potential but dominates the well and long-range regions. The maximum well depth is attained for in-plane approaches of He and lies in the range 35-40°K for arbitrary θ at center of mass separation of 7.5 a.u. The CI contribution in the region of the minimum is believed accurate to ∼20%.

Original language	English (US)
Pages (from-to)	4167-4170
Number of pages	4
Journal	The Journal of chemical physics
Volume	63
Issue number	10
DOIs	https://doi.org/10.1063/1.431174
State	Published - 1975

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.431174

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title = "Effect of electron correlation on the H2CO-He interaction potential",

abstract = "A previously reported Hartree-Fock (HF) interaction potential between H2CO(1A1) and He(1S) is modified through a series of configuration interaction (CI) calculations. The CI contribution is described by a three-term (l = 0,1,2) Legendre polynomial expansion in the angle θ formed by the direction of incidence of He and the CO bond of formaldehyde. No significant azimuthal angle dependence is obtained. Correlation is found to have little effect in the strongly anisotropic repulsive region of the interaction potential but dominates the well and long-range regions. The maximum well depth is attained for in-plane approaches of He and lies in the range 35-40°K for arbitrary θ at center of mass separation of 7.5 a.u. The CI contribution in the region of the minimum is believed accurate to ∼20%.",

author = "Garrison, {Barbara J.} and Lester, {William A.} and Per Siegbahn and Schaefer, {Henry F.}",

year = "1975",

doi = "10.1063/1.431174",

language = "English (US)",

volume = "63",

pages = "4167--4170",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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}

TY - JOUR

T1 - Effect of electron correlation on the H2CO-He interaction potential

AU - Garrison, Barbara J.

AU - Lester, William A.

AU - Siegbahn, Per

AU - Schaefer, Henry F.

PY - 1975

Y1 - 1975

N2 - A previously reported Hartree-Fock (HF) interaction potential between H2CO(1A1) and He(1S) is modified through a series of configuration interaction (CI) calculations. The CI contribution is described by a three-term (l = 0,1,2) Legendre polynomial expansion in the angle θ formed by the direction of incidence of He and the CO bond of formaldehyde. No significant azimuthal angle dependence is obtained. Correlation is found to have little effect in the strongly anisotropic repulsive region of the interaction potential but dominates the well and long-range regions. The maximum well depth is attained for in-plane approaches of He and lies in the range 35-40°K for arbitrary θ at center of mass separation of 7.5 a.u. The CI contribution in the region of the minimum is believed accurate to ∼20%.

AB - A previously reported Hartree-Fock (HF) interaction potential between H2CO(1A1) and He(1S) is modified through a series of configuration interaction (CI) calculations. The CI contribution is described by a three-term (l = 0,1,2) Legendre polynomial expansion in the angle θ formed by the direction of incidence of He and the CO bond of formaldehyde. No significant azimuthal angle dependence is obtained. Correlation is found to have little effect in the strongly anisotropic repulsive region of the interaction potential but dominates the well and long-range regions. The maximum well depth is attained for in-plane approaches of He and lies in the range 35-40°K for arbitrary θ at center of mass separation of 7.5 a.u. The CI contribution in the region of the minimum is believed accurate to ∼20%.

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JO - The Journal of chemical physics

JF - The Journal of chemical physics

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ER -

Effect of electron correlation on the H₂CO-He interaction potential

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