title: An Efficient Analytic Approach for Calculation of Multi-Dimensional Franck-Condon Factors and Associated Photoelectron Spectra.
abstract: The implementation, optimization, and performance of a generalized analytic treatment of multidimensional Franck-Condon Factors (FCF) within the harmonic oscillator approximation and associated photoelectron spectra (PES) for N-dimensional systems, including consideration of Eckart conditions in the displacement minimization and Cartesian coordinate handedness for evaluation of the Duschinsky Effect, is carried out in this work. A new efficient strategy for algorithmic efficiency for high dimensional systems is introduced, and demonstrated for 3-, 15-, and 30-dimensional systems. Determination of the photoelectron spectra for H2O+(B̃2B2), vinyl alcohol, and C6H6+(X̃2E1g) validates the capabilities with a high degree of accuracy with respect to experiment.
authors.affiliation: Department of Chemistry, University of Zurich , Winterthurerstrasse 190, CH-8057 Zurich, Switzerland.
authors.forename: Tosaporn
authors.initials: T
authors.lastname: Sattasathuchana
authors.affiliation: Service and Support for Science IT, University of Zurich , Winterthurerstrasse 190, CH-8057 Zurich, Switzerland.
authors.forename: Riccardo
authors.initials: R
authors.lastname: Murri
authors.affiliation: Department of Chemistry, University of Zurich , Winterthurerstrasse 190, CH-8057 Zurich, Switzerland.|Health Science Platform, Tianjin University , 92 Weijin Road, Nankai District, Tianjin, 300072, China.
authors.forename: Kim K
authors.identifier: http://orcid.org/0000-0001-7171-3487
authors.initials: KK
authors.lastname: Baldridge