Chemistry by computer: A theoretical approach to gas‐phase ion chemistry. The 1990 Allan Maccoll Lecture

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Abstract
A personal account is presented of the application of ab initio molecular orbital theory to the study of the chemistry of gas‐phase ions. It begins with a selection of the types of problems which may be tackled : molecular structure, vibrational frequencies, prediction of potential stable isomers, relative energies and reaction mechanisms. Two case studies in ion thermochemistry, namely the heat of formation of hydroxymethylene radical cation and the dissociative and rearrangement reactions of ionized methanol, are discussed in detail. Finally, the single and double ionization of a number of simple molecules, including methane, ethyl radical, vinyl radical, ylides, helium dimer and molecular oxygen, are discussed.

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