本文選題：同步輻射　切入點(diǎn)：真空紫外光電離　出處：《東華理工大學(xué)》2017年碩士論文

【摘要】：甲苯的光電離離解動(dòng)力學(xué)研究是物理學(xué)、化學(xué)、以及大氣環(huán)境科學(xué)的重要基礎(chǔ)研究課題。本論文主要是利用同步輻射真空紫外光單光子電離、超聲分子束和反射式飛行時(shí)間質(zhì)譜技術(shù)相結(jié)合,開展對(duì)甲苯分子光電離解離動(dòng)力學(xué)的實(shí)驗(yàn)研究。通過本研究確定甲苯母體分子的電離能,離解產(chǎn)物的出現(xiàn)勢(shì)和離解能以及分子離子離解動(dòng)力學(xué)等方面的數(shù)據(jù)。與此同時(shí),利用Gaussian03軟件G3方法計(jì)算甲苯分子光電離和光離解過程,并結(jié)合實(shí)驗(yàn)數(shù)據(jù)討論甲苯分子光電離和離解機(jī)理。主要成果如下:在實(shí)驗(yàn)層面,研究了甲苯在7.5~25.5 eV的光電離離解過程。由實(shí)驗(yàn)得到甲苯的單電離和雙電離的電離能分別為8.82和23.09 eV。同時(shí)也測(cè)得了通過電離解離產(chǎn)生的碎片離子C7H7+,C6H5+,C5H6+,C5H5+,C5H3+,C4H5+,C4H4+,C4H3+,C4H2+,C3H3+,C2H3+的光電離效率譜,大部分碎片離子的出現(xiàn)勢(shì)和文獻(xiàn)值都是符合的很好。利用量化計(jì)算對(duì)甲苯光電離解離進(jìn)行理論計(jì)算,得到其電離能理論值為8.90 eV,與實(shí)驗(yàn)值基本吻合。理論計(jì)算也得到C7H7+,C5H6+,C5H5+碎片離子的出現(xiàn)勢(shì)分別為11.15或11.03,13.69,16.28 eV。然后將實(shí)驗(yàn)和理論計(jì)算結(jié)果結(jié)合,詳細(xì)的討論了C7H7+,C5H6+,C5H5+離子的解離過程,同時(shí)理論計(jì)算也獲得了解離過程中所涉及的中間體和過渡態(tài)。本研究將為原子分子數(shù)據(jù)庫,提供甲苯分子的光電離離解動(dòng)力學(xué)方面的參考信息;同時(shí)也為大氣層甲苯污染的防治提供依據(jù)。
[Abstract]:The study of photodissociation kinetics of toluene is an important basic research topic in physics, chemistry and atmospheric environmental science.In this thesis, the photoionization kinetics of toluene was studied by using synchrotron radiation vacuum ultraviolet single photon ionization, ultrasonic molecular beam and reflective time of flight mass spectrometry.Through this study, the ionization energy of toluene parent molecule, the appearance potential and dissociation energy of dissociation products and the dissociation kinetics of molecular ions were determined.At the same time, the photoionization and photodissociation processes of toluene were calculated by Gaussian03 software G3, and the mechanism of photoionization and dissociation of toluene was discussed with experimental data.The main results are as follows: at the experimental level, the photodissociation process of toluene at 7.5U 25.5 EV was studied.The ionization energies of single ionization and double ionization of toluene were 8.82 and 23.09 EV, respectively.At the same time, the photoionization efficiency spectra of the fragment ion C7H7 C6H5, C5H6, C5H5, C5H5, C4H5, C4H4, C4H3, C4H2, C3H3 and C2H3 produced by ionization were also measured.The theoretical value of ionization energy of toluene is 8.90 EV, which is in good agreement with the experimental value.Theoretical calculations also show that the potential of C7H7 C5H6 C5H5 fragment ions is 11.15 or 11.03 ~ 13.691 ~ 16.28 EV, respectively.Then the dissociation process of C7H7 C5H6 C5H5 ions is discussed in detail by combining the experimental and theoretical results. The intermediate and transition states involved in the dissociation process are also obtained by theoretical calculation.This study will provide reference information on photodissociation kinetics of toluene in atomic and molecular databases, as well as the prevention and control of toluene pollution in the atmosphere.
【學(xué)位授予單位】：東華理工大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：O643.1;O657.63

【參考文獻(xiàn)】

相關(guān)期刊論文 前4條

1 趙玉杰;孫月;孔蕊弘;杜琦;方文正;孫金大;單曉斌;劉付軼;盛六四;王振亞;;國(guó)家同步輻射實(shí)驗(yàn)室原子分子物理光束線氣體濾波器的研制、安裝和調(diào)試[J];核技術(shù);2009年08期

2 章虎,陳關(guān)喜,馮建躍;93號(hào)汽油樣品組分的GC-MS分析[J];分析測(cè)試學(xué)報(bào);2003年05期

3 陸思華,白郁華,張廣山,馬婧;機(jī)動(dòng)車排放及汽油中VOCs成分譜特征的研究[J];北京大學(xué)學(xué)報(bào)(自然科學(xué)版);2003年04期

4 賈啟卡;合肥同步輻射光源波動(dòng)器UD-1物理設(shè)計(jì)[J];強(qiáng)激光與粒子束;2003年06期

，

本文編號(hào)：1729469