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Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN.
Maltsev, Maxim A; Aksenova, Svetlana A; Morozov, Igor V; Minenkov, Yury; Osina, Evgenia L.
Afiliación
  • Maltsev MA; Laboratory for Thermophysical Databases (Glushko Thermocenter), Joint Institute for High Temperatures of the Russian Academy of Sciences, Moscow, Russia.
  • Aksenova SA; Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, Russia.
  • Morozov IV; Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, Russia.
  • Minenkov Y; Laboratory for Thermophysical Databases (Glushko Thermocenter), Joint Institute for High Temperatures of the Russian Academy of Sciences, Moscow, Russia.
  • Osina EL; N.N. Semenov Federal Research Center for Chemical Physics of the Russian Academy of Sciences, Moscow, Russia.
J Comput Chem ; 44(12): 1189-1198, 2023 May 05.
Article en En | MEDLINE | ID: mdl-36708239
Argon compounds play an important role in the mass spectrometry with inductively coupled plasma and other applications. At the same time, there is a little knowledge of their electronic terms and thermodynamic functions due to the complexity of experimental observations. In this work, the ab initio simulations are performed to obtain the interatomic interaction potentials for the ground and excited states of ArN and ArN+ . Using these potentials, the vibrational-rotational partition functions and thermodynamic properties in the gas phase are calculated for these molecules at the temperature range of 298.15-10,000 K. The errors of the thermodynamic functions associated with the approximation of interatomic interaction potentials are estimated.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2023 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2023 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Estados Unidos