An analytical six-dimensional potential energy surface for (HF)2 from a b i n i t i o calculations
10.1063/1.455007
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

We have developed an analytical expression for the 6D potential energy surface of (HF)2 and fitted it to 1061 ab initio points covering an energy range of up to 25 000 cm−1 above equilibrium. The ab initio calculation used the coupled pair functional approach with an extended polarized basis set. We have adjusted 42 parameters (and constrained 7 others) in the fitting of the analytical function to the points; the standard deviation of the weighted fitting is 26.8 cm−1 . The minimum energy path from the linear saddle point (345 cm−1 above equilibrium), through the equilibrium point, to the C2h saddle point (332 cm−1 above equilibrium) has been determined, and several cuts through the potential are presented. We plan to use this potential surface in reaction path and close coupling calculations of rotation–vibration term values.

Bibliography

Bunker, P. R., Kofranek, M., Lischka, H., & Karpfen, A. (1988). An analytical six-dimensional potential energy surface for (HF)2 from a b i n i t i o calculations. The Journal of Chemical Physics, 89(5), 3002–3007.

Authors 4
  1. P. R. Bunker (first)
  2. Manfred Kofranek (additional)
  3. Hans Lischka (additional)
  4. Alfred Karpfen (additional)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 9:19 a.m.)
Deposited 1 year, 6 months ago (Feb. 10, 2024, 3:40 a.m.)
Indexed 1 year, 6 months ago (Feb. 11, 2024, 4:55 a.m.)
Issued 37 years ago (Sept. 1, 1988)
Published 37 years ago (Sept. 1, 1988)
Published Print 37 years ago (Sept. 1, 1988)
Funders 0

None

@article{Bunker_1988, title={An analytical six-dimensional potential energy surface for (HF)2 from a b i n i t i o calculations}, volume={89}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.455007}, DOI={10.1063/1.455007}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bunker, P. R. and Kofranek, Manfred and Lischka, Hans and Karpfen, Alfred}, year={1988}, month=sep, pages={3002–3007} }