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Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules
Author(s) -
Grimme Stefan
Publication year - 2013
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201300158
Subject(s) - mass spectrum , spectral line , minor (academic) , ion , molecule , electron , decomposition , molecular dynamics , statistical physics , electron ionization , quantum , physics , computational chemistry , atomic physics , chemical physics , chemistry , computational physics , quantum mechanics , organic chemistry , political science , law , ionization
The routine calculation of EI mass spectra is based on a combination of fast quantum chemical methods, molecular dynamics, and the stochastic preparation of “hot” primary ions. All basic elementary processes are considered with minor empiricism and realistic potential free energy surfaces are employed. Reasonable spectra are generated along with detailed information on the corresponding decomposition and reaction mechanisms.