Artykuł w czasopiśmie
Brak miniatury
Licencja
ClosedAccessDostęp zamknięty
 

A novel formulation of an approximate valence bond model (AVB2) and its application to the tautomeric forms of porphyrin and porphycene

Uproszczony widok
cris.lastimport.scopus2024-02-12T20:34:44Z
dc.abstract.enThis study presents a novel formulation of the approximate valence bond method, which can be applied as a very fast generator of the molecular potential energy function. The AVB2 model was formulated and parameterized for porphyrin and porphycene using results of quantum mechanical computations at the B3LYP/6-31G (d, p) level. The DFT potential energy, its gradients, and the Hessian-matrix elements, as well as effective atomic charges at local energy minima and transition states, were used for the parameterization of the AVB2 Hamiltonian matrix. The AVB2 method, and in particular its anharmonic version, very well reproduce the potential energy maps for all representative geometries of the studied systems, including harmonic frequencies, and possible proton translocations. For validation of the method, we performed molecular dynamics simulations for isolated molecules accounting for internal double proton transfer processes, which are strongly correlated with changes of the electronic charge density. The simulated power spectra were compared with the experimental infrared spectra. More precise simulations of IR spectra at the classical and quantum dynamics levels, as well as extensions of the AVB2 parameterization to electronic excited states, are the subject of further research.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorLesyng, Bogdan
dc.contributor.authorGrochowski, Paweł
dc.contributor.authorHallay-Suszek, Marta
dc.date.accessioned2024-01-24T18:04:39Z
dc.date.available2024-01-24T18:04:39Z
dc.date.issued2019
dc.description.financeNie dotyczy
dc.description.number155
dc.description.volume25
dc.identifier.doi10.1007/S00894-019-4022-7
dc.identifier.issn1610-2940
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/101763
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.pages1-14
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enAVB2 Quantum computations Potential energy surface parameterization Proton transfer Molecular dynamics Porphycene Porphyrin
dc.titleA novel formulation of an approximate valence bond model (AVB2) and its application to the tautomeric forms of porphyrin and porphycene
dc.typeJournalArticle
dspace.entity.typePublication