小分子离子的结构、超精细耦合常数和自旋密度的理论研究-物理化学专业论文.docx

本论文的创新点：l、发现了含N有机自由基阳离子中N原子的超精细耦合常数和电子自旋密 度存在着很好的线性关系。2、预言了可能存在于星际空间的星际分子离子的稳定结构和分子离子中原 予的超精细耦合常数，为未来的射电天文学观测和新星际分子的发现提供了一些 新的理论信息。3、使用电子密度拓扑分析方法研究了可能存在的星际分子离子中各个原子 的电子自旋密度和积分净电荷。关键词：含N有机自由基阳离子星际分子离子超精细耦合常数电子自旋密度IVAbstractThe purpose of this paper is to study the structure and topological properties 0 electron density of radical cations containing N atoms、interstellar molecules an( interstellar molecular ions by quantum chemistry and topological analysis 0 electronic density．Meanwhile,we study the hyperfine coupling constants and spil density of the atom in the ions．Moreover, It provides the theoretical foundation fo the further research of electronic spin paramagnetic resonance spectrum．In this thesis，the linear relation between hyperfine coupling constants and spin density ofN atom which was included in the organic radical cations Was discussed。 And the hyperfine coupling constants and spin density of interstellar molecular ions were predicted。There are six chapters altogether．The theoretical and experimental research on organic radical cations containin罢 N and interstellar molecular ions in recent years were summarized in the first chapter． In the second chapter,the application of quantum chemistry,the theory Atoms in Molecular theory(AIM)，the basic principle of electron spin resonance wassummarized．In the髓砖chapter,two calculation methods were used to obtain stable structure of organic radical cations containing N atoms，and find the linear relation between hyperfine coupling constants and spin density of N atom。In the fourth chapter,three calculation methods were used to get the hyperfine coupling constants with different symmetries of CH30H、CH30H十、CH30H。、CHsSH、 CH3SH+、CH3SH’，also study on their topological properties of electronic density．In the fifth part，three calculation methods were used to obtain the hyperfine coupling constants with different symmetries of CH3CN、CH3CN+、CH3CN。、CH3NC、 CH3NC+、CH3NC,also study on their topological properties of electronic dens