%0 Journal Article %1 ISI:000424698600018 %A Petrenko, Taras %A Rauhut, Guntram %D 2018 %J J. Chem. Phys. %K cluster spectra,potential functions calculations,eigenvalues eigenfunctions,organic theoretische stuttgart compounds,photoelectron surfaces,vibronic chemie energy states,wave from:alexanderdenzel rauhut and Franck-Condon factors,coupled theochem %N 5 %P 054306 %R 10.1063/1.5018928 %T Refined analysis of the X̃²A₂←X̃¹A₁ photoelectron spectrum of furan %U http://dx.doi.org/10.1063/1.5018928 %V 148 %X The X̃ 2A2←X̃ 1A1 photoelectron spectrum of furan has been studied by a time-independent eigenstate-free Raman wave function approach based on multi-dimensional potential energy surfaces obtained from explicitly correlated distinguishable clusters calculations. Individual vibronic transitions with the most significant Franck-Condon factors were determined by our recently developed residual-based algorithm for the calculation of eigenpairs in conjunction with the formalism of contracted invariant Krylov subspaces. The account of anharmonic and temperature effects allowed us to explain most bands in an experimental high-resolution zero kinetic energy photoelectron spectrum. This led to the reassignment of many spectral features, as well as a refined interpretation of the intensity mechanism for the corresponding transitions.

@article{ISI:000424698600018, abstract = {The X̃ 2A2←X̃ 1A1 photoelectron spectrum of furan has been studied by a time-independent eigenstate-free Raman wave function approach based on multi-dimensional potential energy surfaces obtained from explicitly correlated distinguishable clusters calculations. Individual vibronic transitions with the most significant Franck-Condon factors were determined by our recently developed residual-based algorithm for the calculation of eigenpairs in conjunction with the formalism of contracted invariant Krylov subspaces. The account of anharmonic and temperature effects allowed us to explain most bands in an experimental high-resolution zero kinetic energy photoelectron spectrum. This led to the reassignment of many spectral features, as well as a refined interpretation of the intensity mechanism for the corresponding transitions.}, added-at = {2019-02-15T17:47:55.000+0100}, author = {Petrenko, Taras and Rauhut, Guntram}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/29970649656955f443dc1fcb73771ff7c/theochem}, doi = {10.1063/1.5018928}, interhash = {c9a543b35d50109b966532c459b33f08}, intrahash = {9970649656955f443dc1fcb73771ff7c}, issn = {0021-9606}, journal = {J. Chem. Phys.}, keywords = {cluster spectra,potential functions calculations,eigenvalues eigenfunctions,organic theoretische stuttgart compounds,photoelectron surfaces,vibronic chemie energy states,wave from:alexanderdenzel rauhut and Franck-Condon factors,coupled theochem}, month = feb, number = 5, pages = 054306, timestamp = {2019-02-15T16:47:55.000+0100}, title = {{Refined analysis of the X̃²A₂←X̃¹A₁ photoelectron spectrum of furan}}, url = {http://dx.doi.org/10.1063/1.5018928}, volume = 148, year = 2018 }