Density-Difference-Driven Optimized Embedding Potential Method To Study the Spectroscopy of Br₂ in Water Clusters

Octavio Roncero; Alfredo Aguado; Fidel A Batista-Romero; Margarita I Bernal-Uruchurtu; Ramón Hernández-Lamoneda

doi:10.1021/ct501140p

Density-Difference-Driven Optimized Embedding Potential Method To Study the Spectroscopy of Br₂ in Water Clusters

J Chem Theory Comput. 2015 Mar 10;11(3):1155-64. doi: 10.1021/ct501140p.

Authors

Octavio Roncero¹, Alfredo Aguado², Fidel A Batista-Romero³, Margarita I Bernal-Uruchurtu³, Ramón Hernández-Lamoneda³

Affiliations

¹ Instituto de Física Fundamental (IFF-CSIC), C.S.I.C. , Serrano 123, 28006 Madrid, Madrid, Spain.
² Departamento de Química Física Aplicada (UAM), Unidad Asociada a IFF-CSIC, Facultad de Ciencias Módulo 14, Universidad Autónoma de Madrid , 28049 Madrid, Madrid, Spain.
³ Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos , Cuernavaca, Morelos, México 62209.

PMID: 26579764
DOI: 10.1021/ct501140p

Abstract

A variant of the density difference driven optimized embedding potential (DDD-OEP) method, proposed by Roncero et al. (J. Chem. Phys. 2009, 131, 234110), has been applied to the calculation of excited states of Br2 within small water clusters. It is found that the strong interaction of Br2 with the lone electronic pair of the water molecules makes necessary to optimize specific embedding potentials for ground and excited electronic states, separately and using the corresponding densities. Diagnosis and convergence studies are presented with the aim of providing methods to be applied for the study of chromophores in solution. Also, some preliminary results obtained for the study of electronic states of Br2 in clathrate cages are presented.