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Computation of Franck-Condon factors for many-atom systems: simulated photoelectron spectra of formic acid isotopologues
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry.
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry.ORCID iD: 0000-0003-2673-075X
2004 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 302, no 1-3, 217-228 p.Article in journal (Refereed) Published
Abstract [en]

Simulated photoelectron spectra of the four formic acid isotopologues HCOOH, HCOOD, DCOOH and DCOOD are reported. The simulations are based on computed multidimensional harmonic Franck-Condon factors (FCFs) for transitions from the ground state of the neutral molecule to the two lowest electronic states of the cation. The geometrical parameters and force constants used in the Franck-Condon analysis have been obtained at the B3LYP/6-311 +G(3df,2p) level of theory. The results are compared with well-resolved experimental spectra, and good agreement between simulated and experimental spectra is found, in particular for the first PES band. Using the computed FCFs, the vibrational fine structure of the first two bands of the experimental spectra is analyzed, and vibrational frequencies for the two cationic states are extracted from the experimental data.

Place, publisher, year, edition, pages
2004. Vol. 302, no 1-3, 217-228 p.
Keyword [en]
Franck-Condon factors, photoelectron spectroscopy, molecular electronic-spectra, vibrational structure, polyatomic-molecules, body approach, cis-hcooh, constants, integrals, rotamer
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-23546DOI: 10.1016/j.chemphys.2004.04.009ISI: 000222371000024ScopusID: 2-s2.0-3042673571OAI: diva2:342244
QC 20100525 QC 20110926Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-11-09Bibliographically approved

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