تعيين پارامتر هاي ميدان نيرو براي مولكول CO با روش تئوري تابعي چگالي

Determination of force field parameters for CO molecule using the density functional theory (DFT).

پارامتر های پیوندی و واندروالسی برای مولكول CO با روش تئوری تابعی چگالی محاسبه شده است. ... The bounding and van der waals parameters of CO molecule are calculated by using the density functional theory (DFT). First, for determining bound parameters, the bound length of CO and the corresponding bound energy is obtained with the optimization of its geometry. Then, by changing the bound length, the energy difference between each new configuration and the equilibrium is calculated to determine the force constant, through fitting with harmonic potential. To obtain the van der waals parameters between two molecules, the interaction energy is calculated and then by subtracting the electrostatic energy, the van der waals energy is obtained, via fitting with the lennard- jones 12-6 potential. Finally, these determined parameters are compared with experimental values.