Mechanical molecular models

AMI a New General Purpose Quantum Mechanical Molecular Model Michael J. S. Dewar, Eve G. Zoebisch, Eamonn E. Healey and James... 

It is traditional to divide quantum-mechanical molecular models into three broad bands depending on their degree of sophistication. There are sublevels within each band, and a great deal of jargon accompanied by acronyms. Many authors speak of the level of theory . The Hiickel independent electron model of Chapter 7 typifies the lowest level of theory, and authors sometimes refer to these models as empirical . The Hamiltonian is not rigorously defined, and neither are the basis functions. Nevertheless, these models have been able to produce impressive predictions and rationalizations. 

Dewar MJS et al. (1985) Development and use of quantum mechanical molecular models. 76. AMI a new general purpose quantum mechanical molecular model. J Am Chem Soc 107(13) 3902-3909... 

Molecular Mechanics Molecular Modeling Molecular Dynamics Molecular Graphics ... 

AMI A New General Purpose Quantum Mechanical Molecular Model. 

In a broad sense, the term computational chemistry includes several fields such as quantum chemistry, statistical molecular mechanics, molecular modelling, molecular graphics and visualization, evaluation of experimental data in X-ray crystallography. 

Fig. 2 The mechanical molecular model considers atoms as spheres and bonds as springs. The mathematics of spring deformation can be used to describe the ability of bonds to stretch, bend, and twist. (View this art in color at www.

---