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嘧啶分子及其卤代衍生物（2-氯嘧啶、5-氯嘧啶、2-溴嘧啶和5-溴嘧啶）电子碰撞电离的截面计算

Cross-Section Calculations for Electron-Impact Ionization of Pyrimidine Molecule and Its Halogenated Derivatives: 2-Chloropyrimidine, 5-Chloropyrimidine, 2-Bromopyrimidine and 5-Bromopyrimidine.

作者信息

Żywicka Bożena, Możejko Paweł

机构信息

Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, ul. Gabriela Narutowicza 11/12, 80-233 Gdańsk, Poland.

出版信息

Molecules. 2024 Dec 24;30(1):6. doi: 10.3390/molecules30010006.

DOI:10.3390/molecules30010006
PMID:39795064
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11721976/
Abstract

The total cross-sections for the single electron-impact ionization of pyrimidine (CHN), 2-chloropyrimidine (2-CHClN), 5-chloropyrimidine (5-CHClN), 2-bromopyrimidine (2-CHBrN) and 5-bromopyrimidine (5-CHBrN) molecules have been calculated with the binary-encounter-Bethe model from the ionization threshold up to 5 keV. The input data for the BEB calculations concerning electronic structure of the studied targets have been obtained with quantum chemical methods including the Hartree-Fock (H-F) and the outer valence Green function (OVGF) methods. The calculated cross-section for the ionization of the pyrimidine molecules due to electron impact is compared with available experimental and theoretical data. The question of the magnitude the pyrimidine ionization cross-section is also discussed, as is the efficiency of the ionization process of studied halogenated derivatives of pyrimidine.

摘要

利用二元碰撞-贝特模型，计算了嘧啶（CHN）、2-氯嘧啶（2-CHClN）、5-氯嘧啶（5-CHClN）、2-溴嘧啶（2-CHBrN）和5-溴嘧啶（5-CHBrN）分子单电子碰撞电离的总截面，能量范围从电离阈值到5 keV。用于二元碰撞-贝特计算的、与所研究靶分子电子结构相关的输入数据，是通过包括哈特里-福克（H-F）和外价格林函数（OVGF）方法在内的量子化学方法获得的。将计算得到的电子碰撞导致嘧啶分子电离的截面，与现有的实验和理论数据进行了比较。还讨论了嘧啶电离截面的大小问题，以及所研究的嘧啶卤代衍生物的电离过程效率。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c26d/11721976/07622a6c1999/molecules-30-00006-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c26d/11721976/63510d4c1edc/molecules-30-00006-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c26d/11721976/f3edbbc56b83/molecules-30-00006-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c26d/11721976/aae72304e429/molecules-30-00006-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c26d/11721976/6878fbdfea5c/molecules-30-00006-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c26d/11721976/07622a6c1999/molecules-30-00006-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c26d/11721976/63510d4c1edc/molecules-30-00006-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c26d/11721976/f3edbbc56b83/molecules-30-00006-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c26d/11721976/aae72304e429/molecules-30-00006-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c26d/11721976/6878fbdfea5c/molecules-30-00006-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c26d/11721976/07622a6c1999/molecules-30-00006-g005.jpg

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