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Chemistry by computer: A theoretical approach to gas‐phase ion chemistry. The 1990 Allan Maccoll Lecture
Publication year - 1991
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210260504
Subject(s) - thermochemistry , chemistry , ion , computational chemistry , dimer , molecular orbital , methane , molecule , ab initio , standard enthalpy of formation , ionization , polyatomic ion , gas phase , organic chemistry
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.