Browsing by Subject "Potential energy functions"
Now showing items 1-2 of 2
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(2009-05-15)The structure, potential energy functions and vibrational spectra of several cyclic and bicyclic molecules have been investigated using several spectroscopic techniques and high-level ab initio and density functional theory ...
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Quantum chemistry computational methods have long been utilized to understand and calculate potential and kinetic energies of a system. MP2 ab initio method, based on the Møller-Plesset Perturbation Theory, has been used ...