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First Principles Calculation of Electron Impact Mass Spectrometry of Molecules

分子电子轰击质谱第一原理计算

基本信息

批准号：
253235332
负责人：
Professor Dr. Stefan Grimme
金额：
--
依托单位：
Mulliken Center for Theoretical Chemistry
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2013
资助国家：
德国
起止时间：
2012-12-31 至 2019-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/253235332?language=en
关键词：
First Principles Calculation Electron Impact

项目摘要

The Quantum Chemistry Electron Ionization Mass Spectra (QCEIMS) program, which as already detailed in the original proposal, combines elements of statistical theory with Born-Oppenheimer Molecular dynamics, has been successfully applied to organic molecules, and very recently to organometallic compounds and main group inorganic molecules. Six project-related publications have appeared during the first funding period, which are described briefly. The current state of the art within the QCEIMS method is then portrayed. The cost-efficient semi-empirical GFN-xTB Hamiltonian has been incorporated into the program, and the technical details are laid out. An overview of the current literature, including recent developments in statistical theory and related molecular dynamics approaches, is contained in project-related publication P4.Several extensions to the project are considered. Most importantly, we propose to modify the "QCEIMS" methodology to be suitable for the simulation of Electrospray Ionization/ Collision Induced Dissociation Mass Spectrometry (ESI/CID MS). We lay out the necessary steps and methodology that needs to be implemented. We also plan to parametrize a new, special-purpose xTB version for the fast computation of ionization potentials and electron affinities, which is a crucial step of the QCEIMS procedure. A third major point is the evaluation of computed EI mass spectra on a large experimental mass spectral database with some emphasis on non-organic systems which previously could not be treated. Applications to special chemical systems will be continued to establish QCEIMS further as a routine tool in theoretical chemistry and mass spectrometry.

量子化学电子电离质谱（QCEIMS）计划，正如最初的提案中已经详细说明的那样，将统计理论与玻恩-奥本海默分子动力学相结合，已成功应用于有机分子，最近又应用于有机金属化合物和主族无机分子。在第一个资助期间已经出版了六本与项目相关的出版物，对此进行了简要描述。然后描述了 QCEIMS 方法的当前技术水平。具有成本效益的半经验 GFN-xTB 哈密顿量已纳入该程序，并列出了技术细节。当前文献的概述，包括统计理论和相关分子动力学方法的最新发展，包含在项目相关出版物 P4 中。考虑了该项目的几个扩展。最重要的是，我们建议修改“QCEIMS”方法，以适合电喷雾电离/碰撞诱导解离质谱（ESI/CID MS）的模拟。我们列出了需要实施的必要步骤和方法。我们还计划参数化一个新的专用 xTB 版本，用于快速计算电离势和电子亲和势，这是 QCEIMS 程序的关键步骤。第三个要点是在大型实验质谱数据库上评估计算的 EI 质谱，重点关注以前无法处理的非有机系统。将继续在特殊化学系统中的应用，以进一步将 QCEIMS 建立为理论化学和质谱分析的常规工具。