Density Functional Study on the Fundamental and Valence Excited States of Dibromine in T, P, and H Clathrate Cages-Reference-Cited by-同舟云学术

Density Functional Study on the Fundamental and Valence Excited States of Dibromine in T, P, and H Clathrate Cages

Published:2020-08-24 Issue:38 Volume:124 Page:7692-7709
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Morera-Boado Cercis¹,Gamboa-Suárez Antonio²,Bernal-Uruchurtu Margarita I.²,Hernandez-Lamoneda Ramón²^ORCID

Affiliation:

1. CONACYT-Centro de Investigaciones Químicas, IICBA, Universidad Autónoma del Estado de Morelos, Avenida Universidad 1001, Cuernavaca 62209, Morelos, México

2. Centro de Investigaciones Químicas, IICBA, Universidad Autónoma del Estado de Morelos, Avenida Universidad 1001, Cuernavaca 62209, Morelos, México

Funder

Consejo Nacional de Ciencia y Tecnolog?a

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c05360

Reference60 articles.

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

2. Polymorphism in Br2 Clathrate Hydrates

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

4. Two-Dimensional H2O−Cl2 and H2O−Br2 Potential Surfaces: An Ab Initio Study of Ground and Valence Excited Electronic States

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

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1. Interaction energy of Cl ₂ and Br ₂ with H ₂ O : Exchange, dispersion and density the crucial ingredients;Journal of Computational Chemistry;2022-12-28

2. Halogen bonding and rotational disorder in chlorine clathrate hydrate cages;The Journal of Chemical Physics;2022-03-28