Analytic Functions Fit to Proton Transfer Potentials

Authors

X. Duan
Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

Journal of Molecular Structure

Publication Date

7-1992

Publisher

Elsevier

Volume

270

First Page

173

Last Page

185

Abstract

Proton transfer potentials are traced out in (H₂OH₂OH⁺OH₂OH₂) and (H₃NH₃NH⁺NH₃NH₃) by ab initio computations for a series of different H-bond lengths. Attempts are then made to fit these quantum mechanical results by various forms of analytic functions. Best results are achieved by a pair of Morse functions with correlation coefficients in excess of 0.997. The numerical values of the Morse parameters are fairly insensitive to H-bond length, allowing their use in more general situations. The Φ⁴ function and its related fourth-order polynomial also fit well, but the parameters are much more sensitive to H-bond length. Gaussian-type functions or a Lippincott—Schroeder potential do not fit as well and a sinusoidal function gives rather poor agreement with the quantum mechanical results.

Comments

http://www.sciencedirect.com/science/article/pii/002228609285026D

Publisher PDF is available for download through the link above.

Published by Elsevier in Journal of Molecular Structure.

Recommended Citation

Analytic Functions Fit to Proton Transfer Potentials X. Duan, S. Scheiner J. Mol. Struct. 1992 270, 173-185.