Structures, energetics, and vibrational spectra of H2O2...(H2O)n, n = 1-6 clusters: Ab initio quantum chemical investigations

Anant D Kulkarni; Rajeev K Pathak; Libero J Bartolotti

doi:10.1021/jp044545h

Structures, energetics, and vibrational spectra of H2O2...(H2O)n, n = 1-6 clusters: Ab initio quantum chemical investigations

J Phys Chem A. 2005 May 26;109(20):4583-90. doi: 10.1021/jp044545h.

Authors

Anant D Kulkarni¹, Rajeev K Pathak, Libero J Bartolotti

Affiliation

¹ Department of Chemistry, University of Pune, Pune-411 007 India. [email protected]

PMID: 16833795
DOI: 10.1021/jp044545h

Abstract

Hydrogen-bonded heteroclusters of H(2)O(2)...(H(2)O)(n)(), with n varying from 1 through 6, have been investigated herein employing ab initio quantum chemical methods. For a given n, several energetically comparable conformers emerge as local minima on the potential energy surface (PES). All of the conformers obtained at restricted Hartree-Fock (RHF) and Møller-Plesset second-order perturbation (MP2) levels of theory exhibit parallel trends in energy hierarchy. The effect of clustering by water on the modification in the vibrational frequencies has also been investigated and further, a many-body interaction-energy analysis is carried out providing insights into cooperativity in H(2)O(2)...(H(2)O)(n)() clusters.