Abstract
An ab initio potential energy surface (PES) for the interaction of rigid N2 with He is calculated by supermolecular fourth-order Møller-Plesset perturbation theory. The computations involve full counterpoise corrections and large basis sets including bond functions. The 61 ab initio points on the PES are fitted to a 21-parameter algebraic form with an average absolute error of 0.39% and a maximum error less than 1.2%. The characteristics of the fitted PES are compared with those of previous surfaces. Unlike the older surfaces, our PES has the anisotropy thought to be required for a proper description of experimental data. Pressure second virial coefficients are calculated from our surface and compared with experimental values.
| Original language | English |
|---|---|
| Pages (from-to) | 2541-2547 |
| Number of pages | 7 |
| Journal | Journal of Chemical Physics |
| Volume | 104 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - 1996 Jan 1 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Potential energy surface for interactions between N2 and He : Ab initio calculations, analytic fits, and second virial coefficients. / Hu, Ching Han; Thakkar, Ajit J.
In: Journal of Chemical Physics, Vol. 104, No. 7, 01.01.1996, p. 2541-2547.Research output: Contribution to journal › Article
TY - JOUR
T1 - Potential energy surface for interactions between N2 and He
T2 - Ab initio calculations, analytic fits, and second virial coefficients
AU - Hu, Ching Han
AU - Thakkar, Ajit J.
PY - 1996/1/1
Y1 - 1996/1/1
N2 - An ab initio potential energy surface (PES) for the interaction of rigid N2 with He is calculated by supermolecular fourth-order Møller-Plesset perturbation theory. The computations involve full counterpoise corrections and large basis sets including bond functions. The 61 ab initio points on the PES are fitted to a 21-parameter algebraic form with an average absolute error of 0.39% and a maximum error less than 1.2%. The characteristics of the fitted PES are compared with those of previous surfaces. Unlike the older surfaces, our PES has the anisotropy thought to be required for a proper description of experimental data. Pressure second virial coefficients are calculated from our surface and compared with experimental values.
AB - An ab initio potential energy surface (PES) for the interaction of rigid N2 with He is calculated by supermolecular fourth-order Møller-Plesset perturbation theory. The computations involve full counterpoise corrections and large basis sets including bond functions. The 61 ab initio points on the PES are fitted to a 21-parameter algebraic form with an average absolute error of 0.39% and a maximum error less than 1.2%. The characteristics of the fitted PES are compared with those of previous surfaces. Unlike the older surfaces, our PES has the anisotropy thought to be required for a proper description of experimental data. Pressure second virial coefficients are calculated from our surface and compared with experimental values.
UR - http://www.scopus.com/inward/record.url?scp=0000789287&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000789287&partnerID=8YFLogxK
U2 - 10.1063/1.471002
DO - 10.1063/1.471002
M3 - Article
AN - SCOPUS:0000789287
VL - 104
SP - 2541
EP - 2547
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 7
ER -