An algorithm for the estimation of anharmonicity from a Morse potential
Abstract The wavefunctions of the ground and first excited state in a Morse potential are calculated and plotted, and the expectation values of the bond lengths
Rigid asymmetric rotor theory and the gas phase structure of fluoronitrate
Abstract The rigid asymmetric top profile simulation of some fundamental IR transitions in methylnitrate and fluoronitrate shows the latter to have a planar gas phase structure.
A correlation between isolated CH stretching frequencies and HCH bond angles in methyl groups
Abstract A correlation is found between isolated CH stretching frequencies and HCH angles in methyl groups, provided that groups are excluded in which the trans effects of lone pairs of electrons in N, O or F are prominent. Where the CH3 group is asymmetric, averages of both visCH and αHCH values are employed. Prediction of αHCH is possible to within about 0.5 °. The experimental αHCHvalues in (CH3)4C and (CH3)4Si are anomalous.