1977-05-15
A spline-fitted potential surface for bent triatomic molecules
Publication
Publication
Chemical Physics Letters , Volume 48 - Issue 1 p. 155- 157
The rotated-Morse curve cubic spline method developed previously is extended to bent triatomic molecules by using 2D cubic spline. The Yates-Lester potential for bent H3 is shown to be accurately fitted over the entire range of the three internal coordinates, with a standard deviation of less than 1 kcal mol-1. The spline method compares favorably in computational speed with the analytical potential. 1 Associated with the CNRS (ERAno. 549).
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| dx.doi.org/10.1016/0009-2614(77)80238-8 | |
| Chemical Physics Letters | |
| Organisation | Department of Chemistry |
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Gray, S.K. (Stephen K.), Wright, J.S, & Chapuisat, X. (Xavier). (1977). A spline-fitted potential surface for bent triatomic molecules. Chemical Physics Letters, 48(1), 155–157. doi:10.1016/0009-2614(77)80238-8
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