• Rapid Communication

Critical reinvestigation of vibronic couplings in picene from view of vibronic coupling density analysis

Tohru Sato, Naoya Iwahara, and Kazuyoshi Tanaka
Phys. Rev. B 85, 161102(R) – Published 17 April 2012
PDFHTMLExport Citation

Abstract

Vibronic coupling constants in the monoanionic, trianionic, and excited states of picene are evaluated from the total energy gradients using the density functional theory. Employing the calculated vibronic coupling constants in the excited state of a neutral molecule, an electron energy loss spectrum (EELS) is simulated to be compared with the experimental spectrum. The calculated vibronic coupling constants are analyzed in terms of the vibronic coupling density which enables us to analyze vibronic couplings based on the relation between the electronic and vibrational structures. The vibronic coupling constants reported by Kato et al. [J. Chem. Phys. 116, 3420 (2002); Phys. Rev. Lett. 107, 077001 (2011)] are critically discussed based on the vibronic coupling density analysis.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 21 October 2011

DOI:https://doi.org/10.1103/PhysRevB.85.161102

©2012 American Physical Society

Authors & Affiliations

Tohru Sato*, Naoya Iwahara, and Kazuyoshi Tanaka

  • Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan

  • *tsato@moleng.kyoto-u.ac.jp

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 85, Iss. 16 — 15 April 2012

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×