TY - JOUR

T1 - Perturbative approach to potential surface inversion for bound and half-scattering problems

AU - Wu, Qian

AU - Zhang, John Z.H.

N1 - Funding Information:
We would like to thank Professor Joel Bowman and Professor Zlatko Bacic for sending us copies of the potential energy surface for HCN and for many helpful suggestions. We thank Dr Tim Lee for suggesting the HCN system in our inversion calculation. This work is supported by the National Science Foundation through the Presidential Faculty Fellows Award grant CHE-9453358.

PY - 1997/7/30

Y1 - 1997/7/30

N2 - A recently proposed inverse perturbation with singular value decomposition (IPSVD) method to correct potential energy surfaces (PES) of bound molecular systems is generalized in two significant ways. Firstly, in the current generalization, any given primitive PES of a bound system can in principle serve as a zeroth order (starting) PES which can be corrected to approach the desired PES by successive use of the perturbative inversion method. Secondly, the perturbative approach is further generalized and the mathematical equations are derived for correcting dissociative PES of half-scattering problems by using experimentally measured product state distribution of the fragments or spectrum as input variables. The specific mathematical treatments for the above two generalizations are explicitly given and discussed in the paper. An example is shown by application to HCN bound state potential energy surface.

AB - A recently proposed inverse perturbation with singular value decomposition (IPSVD) method to correct potential energy surfaces (PES) of bound molecular systems is generalized in two significant ways. Firstly, in the current generalization, any given primitive PES of a bound system can in principle serve as a zeroth order (starting) PES which can be corrected to approach the desired PES by successive use of the perturbative inversion method. Secondly, the perturbative approach is further generalized and the mathematical equations are derived for correcting dissociative PES of half-scattering problems by using experimentally measured product state distribution of the fragments or spectrum as input variables. The specific mathematical treatments for the above two generalizations are explicitly given and discussed in the paper. An example is shown by application to HCN bound state potential energy surface.

KW - Half-scattering problems

KW - Potential energy surfaces

KW - Singular value decomposition

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U2 - 10.1016/S1386-1425(97)00009-7

DO - 10.1016/S1386-1425(97)00009-7

M3 - Article

AN - SCOPUS:0346396803

VL - 53

SP - 1189

EP - 1194

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

SN - 1386-1425

IS - 8

ER -