Потенциальные Кривые Межатомного Взаимодействия И Термодинамические Функции Положительно Заряженного Фторида Аргона

Key Points

• The study aims to calculate potential curves of interatomic interactions and thermodynamic functions of argon fluoride's electronic states.
• Utilized the MRCI(+Q) method with the aug-cc-pwcVnZ basis set
• Performed extrapolation to an infinite basis set for all electronic states
• Calculated thermodynamic functions over a temperature range of 298.15–10,000 K
• Demonstrated dependency of results on basis set selection
• Provided calculated thermodynamic functions across a wide temperature range
• Revealed differences in potential curves between ground and excited electronic states