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Dissociation of HBr in Water Clusters Based on a Hybrid Density Functional Approach.
Wang, Jing; Zhuang, Lei; Gao, Enze; Zhang, Heng; Wan, Jianguo; Huang, Chuanfu.
Afiliación
  • Wang J; School of Materials Science and Physics, China University of Mining and Technology, Xuzhou, Jiangsu 221116, China.
  • Zhuang L; School of Materials Science and Physics, China University of Mining and Technology, Xuzhou, Jiangsu 221116, China.
  • Gao E; School of Materials Science and Physics, China University of Mining and Technology, Xuzhou, Jiangsu 221116, China.
  • Zhang H; School of Physics, Nanjing University, Nanjing, Jiangsu 210093, China.
  • Wan J; School of Physics, Nanjing University, Nanjing, Jiangsu 210093, China.
  • Huang C; School of Materials Science and Physics, China University of Mining and Technology, Xuzhou, Jiangsu 221116, China.
J Phys Chem A ; 128(35): 7364-7374, 2024 Sep 05.
Article en En | MEDLINE | ID: mdl-39118485
ABSTRACT
The dissociation of acidic molecules within a microscopic water environment is crucial for understanding intermolecular interactions such as hydrogen bonding. This study explores the optimal configurations of HBr(H2O)n=1-7 using hybrid density functional theory. According to the different mixed cluster structures, the corresponding HBr bond lengths, single-point energies, and introduced proton-transfer parameters are computed and analyzed. The findings indicate that a minimum of three water molecules is necessary for the dissociation of HBr. Subsequently, this conclusion is reinforced through the decomposition of energy components between the acid molecule and water clusters, calculation of hydrogen bonding energies, and analysis of vibrational infrared spectroscopy.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos