✦ LIBER ✦

Correction of potential energy surface using inverse perturbation and singular value decomposition

✍ Scribed by Qian Wu; John Z.H. Zhang

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 361 KB
Volume: 252
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00097-8

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✦ Synopsis

A procedure to correct an existing potential energy surface using experimental spectroscopic data is presented. The current approach uses an inverse perturbation analysis with a least-square fitting and solves linear algebraic equations by singular value decomposition. Application to a two-dimensional Ar-OH potential shows that the current approach is accurate, numerically stable and fast convergent.