This article is dedicated to Prof. Ilya Kaplan on the occasion of his 80th anniversary.
HeI2 interaction potential based on an interpolation scheme†
Article first published online: 29 MAY 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: In Honor of Professor Ilya Kaplan
Volume 112, Issue 17, pages 2971–2975, 5 September 2012
How to Cite
Delgado-Tellez, L., Valdés, A., Prosmiti, R., Villarreal, P. and Delgado-Barrio, G. (2012), HeI2 interaction potential based on an interpolation scheme. Int. J. Quantum Chem., 112: 2971–2975. doi: 10.1002/qua.24160
- Issue published online: 25 JUL 2012
- Article first published online: 29 MAY 2012
- Manuscript Accepted: 20 APR 2012
- Manuscript Revised: 11 APR 2012
- Manuscript Received: 1 MAR 2012
- MICINN. Grant Number: FIS2010-18132, FIS2011-29596-C02-01
- potential energy surfaces;
- generation procedures;
- vdW complexes
We present a new CCSD(T) interaction potential for the ground state of the HeI2 complex. We used the general interpolation method for constructing smooth potential surfaces from ab initio data based on the reproducing kernel Hilbert Space and the inverse problem theory proposed by Ho and Rabitz [J. Chem. Phys. 1996, 104, 2584]. A global, full-dimensional representation of the surface is obtained using the CCSD(T)/complete basis set ab initio data by García-Gutierrez et al. [J. Phys. Chem. A 2009, 113, 5754]. We found that the present constructed potential represents all characteristics of the surface, and the differences with the previous analytical surface, based on the same set of ab initio data, are analyzed. Further, the influence of different generation procedures of the surface on the stability of the two, linear and T-shaped, isomers, and vibrational states of the cluster is also discussed. © 2012 Wiley Periodicals, Inc.