Jahn-Teller effects in the coronene anions and cations

Takashi Kato, Kazunari Yoshizawa, Tokio Yamabe

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

The vibronic (vibrational-electronic) interactions and Jahn-Teller distortions in the mono- and trianions and the mono- and trications of coronene are discussed. E2g modes of vibration remove the orbital degeneracies in the highly symmetric D6h molecule to lead to D2h distortions. We calculate and analyze the vibrational modes and the linear vibronic coupling constants of the anions and cations of coronene as well as its deutero-form using the (Becke and Lee, Yang, and Parr) density-functional method. Although there are twelve E2g modes of vibration in coronene, some of them appear to play a significant role in the Jahn-Teller distortions. The lowest frequency mode of 370cm-1, the C-C stretching mode of 1668cm-1, and the C-H stretching modes of 3177 and 3193cm-1 give large coupling constants in the anions. In particular, the 1668cm-1 mode plays the most important role in the Jahn-Teller distortions both in the anions and cations. There is electron-hole symmetry in the coupling constants in the anions and cations. We also demonstrate an important H/D isotope effect. The highest two C-H stretching modes are important for the Jahn-Teller distortions in coronene; however, the corresponding C-D stretching modes are less important for the Jahn-Teller distortions in deutero-coronene.

Original languageEnglish
Pages (from-to)249-255
Number of pages7
JournalJournal of Chemical Physics
Volume110
Issue number1
DOIs
Publication statusPublished - Dec 1 1999
Externally publishedYes

Fingerprint

Jahn-Teller effect
Anions
Cations
Stretching
anions
cations
vibration mode
Isotopes
electronics
isotope effect
coronene
Molecules
Electrons
low frequencies
orbitals
symmetry
molecules

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Jahn-Teller effects in the coronene anions and cations. / Kato, Takashi; Yoshizawa, Kazunari; Yamabe, Tokio.

In: Journal of Chemical Physics, Vol. 110, No. 1, 01.12.1999, p. 249-255.

Research output: Contribution to journalArticle

Kato, Takashi ; Yoshizawa, Kazunari ; Yamabe, Tokio. / Jahn-Teller effects in the coronene anions and cations. In: Journal of Chemical Physics. 1999 ; Vol. 110, No. 1. pp. 249-255.
@article{0217b56047c14cdc99a115e2b9df7085,
title = "Jahn-Teller effects in the coronene anions and cations",
abstract = "The vibronic (vibrational-electronic) interactions and Jahn-Teller distortions in the mono- and trianions and the mono- and trications of coronene are discussed. E2g modes of vibration remove the orbital degeneracies in the highly symmetric D6h molecule to lead to D2h distortions. We calculate and analyze the vibrational modes and the linear vibronic coupling constants of the anions and cations of coronene as well as its deutero-form using the (Becke and Lee, Yang, and Parr) density-functional method. Although there are twelve E2g modes of vibration in coronene, some of them appear to play a significant role in the Jahn-Teller distortions. The lowest frequency mode of 370cm-1, the C-C stretching mode of 1668cm-1, and the C-H stretching modes of 3177 and 3193cm-1 give large coupling constants in the anions. In particular, the 1668cm-1 mode plays the most important role in the Jahn-Teller distortions both in the anions and cations. There is electron-hole symmetry in the coupling constants in the anions and cations. We also demonstrate an important H/D isotope effect. The highest two C-H stretching modes are important for the Jahn-Teller distortions in coronene; however, the corresponding C-D stretching modes are less important for the Jahn-Teller distortions in deutero-coronene.",
author = "Takashi Kato and Kazunari Yoshizawa and Tokio Yamabe",
year = "1999",
month = "12",
day = "1",
doi = "10.1063/1.478100",
language = "English",
volume = "110",
pages = "249--255",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "1",

}

TY - JOUR

T1 - Jahn-Teller effects in the coronene anions and cations

AU - Kato, Takashi

AU - Yoshizawa, Kazunari

AU - Yamabe, Tokio

PY - 1999/12/1

Y1 - 1999/12/1

N2 - The vibronic (vibrational-electronic) interactions and Jahn-Teller distortions in the mono- and trianions and the mono- and trications of coronene are discussed. E2g modes of vibration remove the orbital degeneracies in the highly symmetric D6h molecule to lead to D2h distortions. We calculate and analyze the vibrational modes and the linear vibronic coupling constants of the anions and cations of coronene as well as its deutero-form using the (Becke and Lee, Yang, and Parr) density-functional method. Although there are twelve E2g modes of vibration in coronene, some of them appear to play a significant role in the Jahn-Teller distortions. The lowest frequency mode of 370cm-1, the C-C stretching mode of 1668cm-1, and the C-H stretching modes of 3177 and 3193cm-1 give large coupling constants in the anions. In particular, the 1668cm-1 mode plays the most important role in the Jahn-Teller distortions both in the anions and cations. There is electron-hole symmetry in the coupling constants in the anions and cations. We also demonstrate an important H/D isotope effect. The highest two C-H stretching modes are important for the Jahn-Teller distortions in coronene; however, the corresponding C-D stretching modes are less important for the Jahn-Teller distortions in deutero-coronene.

AB - The vibronic (vibrational-electronic) interactions and Jahn-Teller distortions in the mono- and trianions and the mono- and trications of coronene are discussed. E2g modes of vibration remove the orbital degeneracies in the highly symmetric D6h molecule to lead to D2h distortions. We calculate and analyze the vibrational modes and the linear vibronic coupling constants of the anions and cations of coronene as well as its deutero-form using the (Becke and Lee, Yang, and Parr) density-functional method. Although there are twelve E2g modes of vibration in coronene, some of them appear to play a significant role in the Jahn-Teller distortions. The lowest frequency mode of 370cm-1, the C-C stretching mode of 1668cm-1, and the C-H stretching modes of 3177 and 3193cm-1 give large coupling constants in the anions. In particular, the 1668cm-1 mode plays the most important role in the Jahn-Teller distortions both in the anions and cations. There is electron-hole symmetry in the coupling constants in the anions and cations. We also demonstrate an important H/D isotope effect. The highest two C-H stretching modes are important for the Jahn-Teller distortions in coronene; however, the corresponding C-D stretching modes are less important for the Jahn-Teller distortions in deutero-coronene.

UR - http://www.scopus.com/inward/record.url?scp=0032607797&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0032607797&partnerID=8YFLogxK

U2 - 10.1063/1.478100

DO - 10.1063/1.478100

M3 - Article

VL - 110

SP - 249

EP - 255

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

ER -