Theoretical methods that help understanding the structure and reactivity of gas phase ions

International Journal of Mass Spectrometry vol. 240  p. 37-99  DOI: 10.1016/j.ijms.2004.09.018  Published: 2005-01-01 

J. M. Mercero, Jon M. Matxain, Xabier Lopez, Darrin M. York [ ] , A. Largo, L. A. Eriksson, J. M. Ugalde

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The methods of the quantum electronic structure theory are reviewed and their implementation for the gas phase chemistry emphasized. Ab initio molecular orbital theory, density functional theory, quantum Monte Carlo theory and the methods to calculate the rate of complex chemical reactions in the gas phase are considered. Relativistic effects, other than the spin–orbit coupling effects, have not been considered. Rather than write down the main equations without further comments on how they were obtained, we provide the reader with essentials of the background on which the theory has been developed and the equations derived. We committed ourselves to place equations in their own proper perspective, so that the reader can appreciate more profoundly the subtleties of the theory underlying the equations themselves. Finally, a number of examples that illustrate the application of the theory are presented and discussed.