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master's thesis
Teorijski opis fotodisocijacije dvoatomnih i troatomnih molekula
Zagreb: University of Zagreb, Faculty of Science, 2018. urn:nbn:hr:217:654958
Eraković, Mihael
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

Cite this document

Eraković, M. (2018). Teorijski opis fotodisocijacije dvoatomnih i troatomnih molekula (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:654958

Eraković, Mihael. "Teorijski opis fotodisocijacije dvoatomnih i troatomnih molekula." Master's thesis, University of Zagreb, Faculty of Science, 2018. https://urn.nsk.hr/urn:nbn:hr:217:654958

Eraković, Mihael. "Teorijski opis fotodisocijacije dvoatomnih i troatomnih molekula." Master's thesis, University of Zagreb, Faculty of Science, 2018. https://urn.nsk.hr/urn:nbn:hr:217:654958

Eraković, M. (2018). 'Teorijski opis fotodisocijacije dvoatomnih i troatomnih molekula', Master's thesis, University of Zagreb, Faculty of Science, accessed 20 November 2024, https://urn.nsk.hr/urn:nbn:hr:217:654958

Eraković M. Teorijski opis fotodisocijacije dvoatomnih i troatomnih molekula [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2018 [cited 2024 November 20] Available at: https://urn.nsk.hr/urn:nbn:hr:217:654958

M. Eraković, "Teorijski opis fotodisocijacije dvoatomnih i troatomnih molekula", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2018. Available at: https://urn.nsk.hr/urn:nbn:hr:217:654958

Metadata
TitleTeorijski opis fotodisocijacije dvoatomnih i troatomnih molekula
Title (english)Theoretical description of photodissociation of diatomic and triatomic molecules
AuthorMihael Eraković
MentorNađa Došlić (mentor)
Committee memberTomica Hrenar (predsjednik povjerenstva)
Committee memberNađa Došlić (član povjerenstva)
Committee memberZlatko Mihalić (član povjerenstva)
Committee memberVladimir Stilinović (član povjerenstva)
Committee memberDominik Cinčić (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2018-09-14, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Abstract
Predstavljen je teorijski opis fotodisocijacije molekula koji uključuje račun adijabatskih ploha na CASSCF razini teorije, pronalazak dijabatske baze iz dobivenih adijabatskih stanja, račun vezanih nuklearnih stanja i nuklearnih stanja u kontinuumu za pripadajuće plohe te vremensku propagaciju ukupne molekulske valne funkcije u bazi produkata nuklearnih i elektronskih valnih funkcija. Galerkinova metoda za određivanje nuklearnih stanja u kontinuumu, zasnovana na varijacijskom principu, modificirana je kako bi reproducirala nuklearne valne funkcije dvoatomnih i troatomnih molekula s točnim rubnim uvjetima. Razvijenom metodologijom proučena je dinamika kationa CS+ u 2Σ i 2Π elektronskim stanjima, uz početne uvjete odabrane tako da odgovaraju ionizaciji molekule CS. Takvim pristupom simuliran je eksperiment fotoelektronske spektroskopije. Iz računa kvantne dinamike određeni su spektri snaga i vremenske ovisnosti populacija različitih dijabatskih stanja kationa, kao i vremenska ovisnost ukupne populacije vezanih nuklearnih stanja, koja jasno pokazuje disocijaciju kationa.
Abstract (english)
Theoretical description of photodissociation is presented, which includes computation of adiabatic potential energy surfaces, transition from adiabatic to diabatic basis, computation of bound and continuum nuclear states and propagation of total molecular wavefunction in the basis of products of nuclear and electronic wavefunctions. Galerkin method for computation of wavefunctions for nuclear states in continuum, based on variational principle, has been modified to reproduce wavefunctions with correct boundary conditions. Implemented methods have been used to study dynamics of CS+ cation in 2Σ and 2Π electronic states, with initial conditions chosen to represent photoionization of CS molecule. Therefore, obtained results represent a simulation of photoelectron spectroscopy experiment. Dynamics simulations resulted in power spectra, time dependence of diabatic state populations and time dependence of total bound states population, from which dissociation of cation is observed.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:654958
Study programmeTitle: Graduate university studies in chemistry; specializations in: Research programme
Course: Research programme
Study programme type: university
Study level: graduate
Academic / professional title: magistar/magistra kemije (magistar/magistra kemije)
Type of resourceText
File originBorn digital
Access conditionsOpen access
Embargo expiration date: 2020-09-14
Terms of useLicence In copyright icon
Created on2018-11-16 12:22:47