A spline-fitted potential surface for bent triatomic molecules
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).
|Journal||Chemical Physics Letters|
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