Skip to main content
Disciplines
Automotive Business IT + Informatics Construction + Real Estate Electrical Engineering + Electronics Energy + Sustainability Insurance + Risk Finance + Banking Management + Leadership Marketing + Sales Mechanical Engineering + Materials
Events
DE
EN
Books
Journals
Topic Page
Marketing
Start single access now
Access for companies
EXTENDED SEARCH
Log in
Top
Published in:
Critical Review of Contributions to the Jahn-Teller Symposium JT2010 and Beyond Read chapter Read first chapter

2012 | OriginalPaper | Chapter

13. Estimation of the Vibronic Coupling Constants of Fullerene Monoanion: Comparison Between Experimental and Simulated Results

Authors : Naoya Iwahara, Tohru Sato, Kazuyoshi Tanaka, Liviu F. Chibotaru

Published in: Vibronic Interactions and the Jahn-Teller Effect

Publisher: Springer Netherlands

Log in

Activate our intelligent search to find suitable subject content or patents.

search-config
loading …

Abstract

The vibronic coupling constants of C60 − are derived experimentally and theoretically. The experimental constants are obtained by simulating the photoelectron spectrum measured by Wang et al. (J Chem Phys 123:051106, 2005). The vibronic states are calculated with the Lanczos method and second order perturbation theory. We find that the coupling constants are underestimated with the perturbation method. The couplings are calculated based on the density-functional method and state-averaged complete active space self-consistent-field methods. The vibronic coupling constants obtained from the gradient of the total electronic energy of C60 − using the B3LYP functional are close to the experimental values. On the other hand, the coupling constants are overestimated with the derivative of the lowest unoccupied Kohn–Sham level of the neutral C60 which is sometimes used in the literatures.

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

  • über 102.000 Bücher
  • über 537 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Maschinenbau + Werkstoffe
  • Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 390 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Maschinenbau + Werkstoffe




 

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Wirtschaft"

Online-Abonnement

Mit Springer Professional "Wirtschaft" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 340 Zeitschriften

aus folgenden Fachgebieten:

  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Versicherung + Risiko




Jetzt Wissensvorsprung sichern!

inform now
previous chapter The Quadratic p 3 ⊗ h Jahn–Teller System as a Model for the C60 3− Anion
next chapter Investigations of the Boron Buckyball B80: Bonding Analysis and Chemical Reactivity
Literature
1.
Bersuker IB, Polinger VZ (1989) Vibronic interactions in molecules and crystals. Springer, BerlinCrossRef
2.
Bersuker IB (2005) The Jahn–Teller effect. Cambridge University Press, Cambridge
3.
Chancey CC, O’Brien MCM (1997) The Jahn–Teller effect in C60 and other icosahedral complexes. Princeton University Press, Princeton
4.
5.
Gunnarsson O, Handschuh H, Bechthold PS, Kessler B, Ganteför G, Eberhardt W (1995) Phys Rev Lett 74:1875CrossRef
6.
Breda N, Broglia RA, Colò G, Roman HE, Alasia F, Onida G, Ponomarev V, Vigezzi E (1998) Chem Phys Lett 286:350CrossRef
7.
8.
9.
10.
Frederiksen T, Franke KJ, Arnau A, Schulze G, Pascual JI, Lorente N (2008) Phys Rev B 78:233401CrossRef
11.
Laflamme Janssen J, Côté M, Louie SG, Cohen ML (2010) Phys Rev B 81(7):073106
12.
13.
14.
Sato T, Tokunaga K, Iwahara N, Shizu K, Tanaka K (2009) In: Köppel H, Yarkony DR, Barentzen H (eds) The Jahn–Teller effect: fundamentals and implications for physics and chemistry. Springer, Berlin, p 99
15.
16.
17.
18.
19.
Edmonds AR (1974) Angular momentum in quantum mechanics. Princeton University Press, Princeton
20.
Manini N, Tosatti E (1995) In: Kadish KM, Ruoff RS (eds) Recent advances in the chemistry and physics of fullerenes and related materials, vol 2. The Electrochemical Society, Pennington, p 1017
21.
Bethune DS, Meijer G, Tang WC, Rosen HJ, Golden WG, Seki H, Brown CA, de Vries MS (1991) Chem Phys Lett 179:181CrossRef
22.
23.
In our preliminary calculation, we obtained essentially the same constants even if we used larger δQ’s. Thus our choice of δQ is good enough to calculate the gradient of the LUMO level
24.
Frisch MJ et al (2004) Gaussian 03, Revision E.01. Gaussian Inc., Wallingford, CT
25.
Hands ID, Dunn JL, Bates CA, Hope MJ, Meech SR, Andrews DL (2008) Phys Rev B 77:115445CrossRef
26.
27.
28.
29.
Hedin L, Lundqvist S (1969) In: Ehrenreich H, Turnbull D, Seitz F (eds) Solid state physics, vol 23. Academic, New York, p 1
30.
Messiah A (1962) Quantum mechanics, vol 2. North-Holland, Amsterdam
Metadata
Title
Estimation of the Vibronic Coupling Constants of Fullerene Monoanion: Comparison Between Experimental and Simulated Results
Authors
Naoya Iwahara
Tohru Sato
Kazuyoshi Tanaka
Liviu F. Chibotaru
Copyright Year
2012
Publisher
Springer Netherlands
Book
Vibronic Interactions and the Jahn-Teller Effect

Print ISBN: 978-94-007-2383-2

Electronic ISBN: 978-94-007-2384-9

Copyright Year: 2012

DOI
https://doi.org/10.1007/978-94-007-2384-9_13

Premium Partner

    Image Credits