Journal Highlight: Towards first principles calculation of electron impact mass spectra of molecules

Towards first principles calculation of electron impact mass spectra of molecules

Angewandte Chemie International Edition, 2013, 52, 6306-6312
Stefan Grimme

Abstract: 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. Some movies of interesting decomposition and rearrangement reactions can be found on the authors' homepage.

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