An investigation on the structure, spectroscopy and thermodynamic aspects of Br2(−)(H2O)n clusters using a conjunction of stochastic and quantum chemical methods. Issue 24 (2nd June 2016)

• Record Type: Journal Article
• Authors: Naskar, Pulak; Chaudhury, Pinaki
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 24(2016)
• Page Start: 16245
• Page End: 16257
• Publication Date: 2016-06-02
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp01960a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Global structure and IR-spectrum for Br2 (−) (H2 O)6 and also variations of IE, SE and VDE for global structures and the variation in VDE's on going from global to local. Abstract : In this work we obtained global as well as local structures of Br2 (−) (H2 O) n clusters for n = 2 to 6 followed by the study of IR-spectral features and thermochemistry for the structures. The way adopted by us to obtain structures is not the conventional one used in most cases. Here we at first generated excellent quality pre-optimized structures by exploring the suitable empirical potential energy surface using stochastic optimizer simulated annealing. These structures are then further refined using quantum chemical calculations to obtain the final structures, and spectral and thermodynamic features. We clearly showed that our approach results in very quick and better convergence which reduces the computational cost and obviously using the strategy we are able to get one [ i.e. global] or more than one [ i.e. global and local(s)] energetically lower structures than those which are already reported for a given cluster size. Moreover, IR-spectral results and the evolutionary trends in interaction energy, solvation energy and vertical detachment energy for global structures of each size have also been presented to establish the utility of the procedure employed.