Calculation of Vibrational Frequencies by Molecular Mechanics
作者： Matti Hotokka
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摘要: The molecular mechanics (MM) method is a purely classical ball-and-spring model as opposed to the quantum chemical computational methods. MM energy formed sum of terms based on parameters such stiffness and equilibrium value bonds, bond angles, torsions etc. Therefore, success depends flexibility parameterization or force field. basic principles few examples available fields are presented. shown offer cost-effective way calculating vibrational frequencies quite accurately. band intensities may also be estimated. Keywords: molecular mechanics; force field; computational method; vibrational frequency; band intensity
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