Morse oscillator equation of state: An integral equation theory based with virial expansion and compressibility terms.

ABSTRACT

A number of interaction energy types are employed in the vibrations studies, especially in the spectroscopic analysis, such as the harmonic oscillator and Morse oscillator. In this research, a derivation of an analytical formula of equation of state of Morse oscillator is considered by employing the approximations used in the simple fluids theory. The compressibility formula of the pressure and the virial expansion formula of the pressure using the solutions of the main equation of the simple fluids theory with one of the approximations of the theory are employed for the purpose of the derivation. The virial coefficients of the total Morse oscillator pressure (the first order one, and the second order one) are found for Morse oscillator with respect to the fractional volume of the components, where we conclude that the first order term is proportional to the absolute temperature directly and depends on the diameter of the particles, while we concluded that the second order coefficient term is more complicated than the first order one with temperature, and also, depends on the three Morse oscillator parameters and the diameter of the particles. Besides, we conclude that the total pressure of Morse oscillator, generally, depends on the minimum energy of the well of Morse oscillator, the width parameter of Morse oscillator, and the equilibrium bond distance of the oscillator, in addition to their dependence on the absolute temperature of the components, and the diameter of the particles. The formula of the Morse oscillator equation of state which is found in this research can be applied to multiple materials described using Morse oscillator such as lots of dimers in the vibrations spectroscopy.