Thermodynamic Functions of ArO and ArO+

Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN+

“…As was shown in the previous section, the dissociation energy of the ArN + molecular ion is about 2 eV which is quite large taking into account that one of the atoms is inert. The similar results were obtained for the molecular ions ArX + (X = H, O) 9,11 . The ground states of the corresponding neutral molecules ArX are very unstable but their excited states can have a large binding energy.…”

“…Since the argon compounds have a low dissociation energy in their ground state, the excited states can contribute significantly to the heat capacity and other thermodynamic properties at high temperatures. This is especially true for neutral molecules, as seen from the properties of ArH and ArO 9,11 . As it will be shown below, the ArN molecule has similar features.…”

“…This is especially true for neutral molecules, as seen from the properties of ArH and ArO. 9,11 As it will be shown below, the ArN molecule has similar features.…”

“…The similar results were obtained for the molecular ions ArX + (X = H, O). 9,11 The ground states of the corresponding neutral molecules ArX are very unstable but their excited states can have a large binding energy. It can be explained in the following way.…”

“…Using these potential curves, the stationary Schrödinger equation can be solved numerically to obtain the rovibronic energy spectrum, the partition function, and the corresponding thermodynamic functions. This method was used 8–11 to calculate the thermodynamic properties of ArV + , ArCo + , Ar 2 , , ArO, ArO + , ArH, and ArH + . The calculation results were added to the thermodynamic database on the properties of individual substances IVTANTERMO 12,13 …”