Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN+статья
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Дата последнего поиска статьи во внешних источниках: 15 февраля 2024 г.
Аннотация: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.