Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules

被引：182

作者：

Grimme, Stefan ^{[1
]}

机构：

[1] Univ Bonn, Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, D-53115 Bonn, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2013年 / 52卷 / 24期

关键词：

density functional theory; mass spectrometry; molecular dynamics; reaction kinetics; semiempirical MO methods;

D O I：

10.1002/anie.201300158

中图分类号：

O6 [化学];

学科分类号：

070301 [无机化学];

摘要：

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. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：6306 / 6312

页数：7

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