Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene

Journal article


Publication Details

Author(s): Schmidt NA, Wenzel J, Dreuw A, Fink R, Hieringer W
Journal: Journal of Chemical Physics
Publication year: 2016
Volume: 145
Journal issue: 23
ISSN: 0021-9606
eISSN: 1089-7690


Abstract

High-resolution C 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of naphthalene are investigated. By comparing the spectral signatures of condensed naphthalene molecules with those of naphthalene in the gas phase, we are able to unambiguously identify spectral features which are affected by the intermolecular interactions in the condensed phase. With the help of calculations using time-dependent density-functional theory and the second-order algebraic-diagrammatic construction scheme for the polarization propagator, resonances in the relevant energy range can be assigned to valence and Rydberg-like excitations. Thus, we obtain a more detailed identification of NEXAFS resonances beyond the present literature.


FAU Authors / FAU Editors

Fink, Rainer Prof. Dr.
Professur für Physikalische Chemie
Hieringer, Wolfgang PD Dr.
Lehrstuhl für Theoretische Chemie
Schmidt, Norman Anja
Professur für Physikalische Chemie


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials
Interdisziplinäres Zentrum für Molekulare Materialien


External institutions with authors

Ruprecht-Karls-Universität Heidelberg


Research Fields

D Catalytic Materials
Exzellenz-Cluster Engineering of Advanced Materials
A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Schmidt, N.A., Wenzel, J., Dreuw, A., Fink, R., & Hieringer, W. (2016). Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene. Journal of Chemical Physics, 145(23). https://dx.doi.org/10.1063/1.4972013

MLA:
Schmidt, Norman Anja, et al. "Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene." Journal of Chemical Physics 145.23 (2016).

BibTeX: 

Last updated on 2019-02-08 at 09:03