![]() The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.Īb Initio Calculation of Accurate Vibrational Frequencies for Molecules of Interest in Atmospheric Chemistry The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. These include the HNO, CH4, C2H4, and ClCN molecules. Some recent examples demonstrating this accuracy will be presented and discussed. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. (Technical Monitor)ĭue to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. ![]() Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies ![]()
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