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

Schmidt NA, Wenzel J, Dreuw A, Fink R, Hieringer W (2016)

Publication Type: Journal article

Publication year: 2016

Journal

Journal of Chemical Physics AIP Publishing

Book Volume: 145

Article Number: 234307

Journal Issue: 23

DOI: 10.1063/1.4972013

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.

Authors with CRIS profile

Norman Anja Schmidt Professur für Physikalische Chemie Rainer Fink Professur für Physikalische Chemie Wolfgang Hieringer Lehrstuhl für Theoretische Chemie

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials (EAM) Interdisziplinäres Zentrum für Molekulare Materialien (ICMM)

Involved external institutions

Ruprecht-Karls-Universität Heidelberg DE Germany (DE)

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://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).

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