Density-Difference-Driven Optimized Embedding Potential Method To Study the Spectroscopy of Br2 in Water Clusters-Reference-Cited by-同舟云学术

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

Published:2015-02-20 Issue:3 Volume:11 Page:1155-1164
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Roncero Octavio¹,Aguado Alfredo²,Batista-Romero Fidel A.³,Bernal-Uruchurtu Margarita I.³,Hernández-Lamoneda Ramón³

Affiliation:

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

Funder

Ministerio de Economía y Competitividad

Consejo Nacional de Ciencia y Tecnología

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct501140p

Reference70 articles.

1. Dynamical interrogation of the hydration cage of bromine in single crystal clathrate hydrates versus water

2. On the Unusual Properties of Halogen Bonds: A Detailed ab Initio Study of X2−(H2O)1−5 clusters (X = Cl and Br)

3. Spectroscopic Signatures of Halogens in Clathrate Hydrate Cages. 1. Bromine

4. The Structure of Chlorine Hydrate

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