Ab Initio Determinations of Photoelectron Spectra Including Vibronic Features: An Upper-Level Undergraduate Physical Chemistry Laboratory

Autor/inn/en	Lord, Richard L.; Davis, Lisa; Millam, Evan L.; Brown, Eric; Offerman, Chad; Wray, Paul; Green, Susan M. E.
Titel	Ab Initio Determinations of Photoelectron Spectra Including Vibronic Features: An Upper-Level Undergraduate Physical Chemistry Laboratory
Quelle	In: Journal of Chemical Education, 85 (2008) 12, S.1672-1674 (3 Seiten)Infoseite zur Zeitschrift PDF als Volltext Verfügbarkeit
Sprache	englisch
Dokumenttyp	gedruckt; online; Zeitschriftenaufsatz
ISSN	0021-9584
Schlagwörter	Undergraduate Students; Spectroscopy; Chemistry; Science Instruction; Science Laboratories; College Science; Water; Science Experiments; Molecular Structure; Teaching Methods; Scientific Concepts + Suchen Sie Ihr Suchwort? Spektroskopie; Chemie; Teaching of science; Science education; Natural sciences Lessons; Naturwissenschaftlicher Unterricht; Wasser; Teaching method; Lehrmethode; Unterrichtsmethode
Abstract	We present a first-principles determination of the photoelectron spectra of water and hypochlorous acid as a laboratory exercise accessible to students in an undergraduate physical chemistry course. This paper demonstrates the robustness and user-friendliness of software developed for the Franck-Condon factor calculation. While the calculator is suitable for determining multiple types of electronic spectra, the paper focuses on photoelectron work. Because it is based upon ionization, photoelectron spectroscopy is an intuitively satisfying electronic technique that offers undergraduate students a glimpse into the abstract and often confusing concept of vibronic structure. While experimental application of this method is both expensive and challenging, it is ideally suited to theoretical determination. The vibrational envelopes of water and hypochlorous acid demonstrate the salient features of electronic spectroscopy.The ground state photoelectron spectra of these compounds are used as teaching examples; we also examine the unique pedagogical advantages of the laboratory. (Contains 1 table, 2 figures and 1 note.) (As Provided).
Anmerkungen	Division of Chemical Education of the American Chemical Society. Subscription Department, P.O. Box 1267, Bellmawr, NJ 08099-1267. Tel: 800-691-9846; Tel: 856-931-5825; Fax: 856-931-4115; e-mail: jchemed@egpp.com; Web site: http://www.jce.divched.org
Erfasst von	ERIC (Education Resources Information Center), Washington, DC
Update	2017/4/10