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

Qian Wu; John Z.H. Zhang

doi:10.1016/0009-2614(96)00097-8

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

Qian Wu, John Z.H. Zhang

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English (US)
Pages (from-to)	195-200
Number of pages	6
Journal	Chemical Physics Letters
Volume	252
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(96)00097-8
State	Published - Apr 12 1996

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(96)00097-8

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title = "Correction of potential energy surface using inverse perturbation and singular value decomposition",

abstract = "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.",

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year = "1996",

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AU - Zhang, John Z.H.

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N2 - 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.

AB - 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.

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SP - 195

EP - 200

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

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

Abstract

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