| Autor: |
Hamilton, I. P., Light, J. C., Whaley, K. B. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 11/1/1986, Vol. 85 Issue 9, p5151, 7p |
| Abstrakt: |
Inverse first order perturbation analysis is used iteratively to correct a potential energy surface. With local Gaussian correction functions the analysis is shown to be accurate, flexible, and rapidly convergent for both one and two dimensional examples. The analysis is employed to obtain an improved two dimensional potential energy surface for the twist–pucker motion in cyclopentene. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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