Large Shift and Small Broadening of Br2 Valence Band upon Dimer Formation with H2O: An Ab Initio Study-Reference-Cited by-同舟云学术

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Large Shift and Small Broadening of Br2 Valence Band upon Dimer Formation with H2O: An Ab Initio Study

Published:2011-02-01 Issue:23 Volume:115 Page:5983-5991
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Franklin-Mergarejo Ricardo¹²³,Rubayo-Soneira Jesus¹,Halberstadt Nadine²³,Ayed Tahra⁴,Bernal-Uruchurtu Margarita I.⁴,Hernández-Lamoneda Ramón⁴,Janda Kenneth C.⁵

Affiliation:

1. Instituto Superior de Tecnologías y Ciencias Aplicadas, Ave. Salvador Allende y Luaces, Quinta de los Molinos, Plaza, Habana 10600, Aptdo. Postal 6163, Ciudad Habana, Cuba

2. Université de Toulouse, UPS, Laboratoire Collisions Agrégats Réactivité, IRSAMC, F-31062 Toulouse, France

3. CNRS, UMR 5589, F-31062 Toulouse, France

4. Centro de Investigaciones Químicas, UAEM, Cuernavaca, Mor. 62209, México

5. Department of Chemistry, University of California, Irvine, California 92697-2025, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp110389z

Reference33 articles.

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

2. Polymorphism in Br2 Clathrate Hydrates

3. Structure, spectroscopy and dynamics of halogen molecules interacting with water

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1. Calculated Aqueous Reduction Potentials of Neutral and Anionic Halogen Diatomic Molecules;The Journal of Physical Chemistry A;2024-07-31

2. Modelling adiabatic cusps in via 2 × 2 diabatic matrix;Molecular Physics;2021-03-23

3. Halogen Bonds in Clathrate Cages: A Real Space Perspective;ChemPhysChem;2018-07-19

4. Is Br2 hydration hydrophobic?;The Journal of Chemical Physics;2017-02-28

5. The anomalous halogen bonding interactions between chlorine and bromine with water in clathrate hydrates;Faraday Discussions;2017

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