{"title":"本科生独立研究项目:计算 D5h 对称五氟砷酸(IV)阴离子电子结构的理论与计算方法","authors":"Kevin P. Freddo, and , I. F. Dempsey Hyatt*, ","doi":"10.1021/acs.jchemed.3c01113","DOIUrl":null,"url":null,"abstract":"<p >A key concept for students learning how computational chemistry calculates the electronic structure of molecules involves translating qualitative concepts like the projector operator method and the Schrödinger Equation to the quantitative methods that approximate the many-body problem. The following project is for an independent study student or an undergraduate researcher desiring training in theoretical chemistry. The <i>C</i><sub>5</sub> symmetry of the pentafluoroxenate(IV) anion showcases that “bonds form when orbitals overlap.” The project guides students to see how number theory is incorporated into molecular structures and the nature of shapes. Additionally, [XeF<sub>5</sub>]<sup>−</sup> has minimal d-orbital contributions, so the student does not require previous experience with d-orbital splitting. The qualitative analysis of the pentagonal planar, <i>D</i><sub>5<i>h</i></sub> pentafluoroxenate(IV) anion [XeF<sub>5</sub>]<sup>−</sup> was performed using group theory and the projection operator method. The computational approach used a population analysis of [XeF<sub>5</sub>]<sup>−</sup> to obtain the electronic structure.</p>","PeriodicalId":43,"journal":{"name":"Journal of Chemical Education","volume":null,"pages":null},"PeriodicalIF":2.5000,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Undergraduate Independent Study Project: Theoretical vs Computational Approaches to Calculate the Electronic Structure of the D5h symmetric Pentafluoroxenate(IV) Anion\",\"authors\":\"Kevin P. Freddo, and , I. F. Dempsey Hyatt*, \",\"doi\":\"10.1021/acs.jchemed.3c01113\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >A key concept for students learning how computational chemistry calculates the electronic structure of molecules involves translating qualitative concepts like the projector operator method and the Schrödinger Equation to the quantitative methods that approximate the many-body problem. The following project is for an independent study student or an undergraduate researcher desiring training in theoretical chemistry. The <i>C</i><sub>5</sub> symmetry of the pentafluoroxenate(IV) anion showcases that “bonds form when orbitals overlap.” The project guides students to see how number theory is incorporated into molecular structures and the nature of shapes. Additionally, [XeF<sub>5</sub>]<sup>−</sup> has minimal d-orbital contributions, so the student does not require previous experience with d-orbital splitting. The qualitative analysis of the pentagonal planar, <i>D</i><sub>5<i>h</i></sub> pentafluoroxenate(IV) anion [XeF<sub>5</sub>]<sup>−</sup> was performed using group theory and the projection operator method. The computational approach used a population analysis of [XeF<sub>5</sub>]<sup>−</sup> to obtain the electronic structure.</p>\",\"PeriodicalId\":43,\"journal\":{\"name\":\"Journal of Chemical Education\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2024-05-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Education\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jchemed.3c01113\",\"RegionNum\":3,\"RegionCategory\":\"教育学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Education","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jchemed.3c01113","RegionNum":3,"RegionCategory":"教育学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Undergraduate Independent Study Project: Theoretical vs Computational Approaches to Calculate the Electronic Structure of the D5h symmetric Pentafluoroxenate(IV) Anion
A key concept for students learning how computational chemistry calculates the electronic structure of molecules involves translating qualitative concepts like the projector operator method and the Schrödinger Equation to the quantitative methods that approximate the many-body problem. The following project is for an independent study student or an undergraduate researcher desiring training in theoretical chemistry. The C5 symmetry of the pentafluoroxenate(IV) anion showcases that “bonds form when orbitals overlap.” The project guides students to see how number theory is incorporated into molecular structures and the nature of shapes. Additionally, [XeF5]− has minimal d-orbital contributions, so the student does not require previous experience with d-orbital splitting. The qualitative analysis of the pentagonal planar, D5h pentafluoroxenate(IV) anion [XeF5]− was performed using group theory and the projection operator method. The computational approach used a population analysis of [XeF5]− to obtain the electronic structure.
期刊介绍:
The Journal of Chemical Education is the official journal of the Division of Chemical Education of the American Chemical Society, co-published with the American Chemical Society Publications Division. Launched in 1924, the Journal of Chemical Education is the world’s premier chemical education journal. The Journal publishes peer-reviewed articles and related information as a resource to those in the field of chemical education and to those institutions that serve them. JCE typically addresses chemical content, activities, laboratory experiments, instructional methods, and pedagogies. The Journal serves as a means of communication among people across the world who are interested in the teaching and learning of chemistry. This includes instructors of chemistry from middle school through graduate school, professional staff who support these teaching activities, as well as some scientists in commerce, industry, and government.