English

A New Approach to Analyse $H\otimes (2h\oplus g)$ Jahn-Teller System for $C_{60}$

Chemical Physics 2009-11-11 v1 Quantum Physics

Abstract

It is now well known that electron (hole)-vibron coupling and hence Jahn-Teller (JT) effect is important understanding the properties of C60C_{60} and related molecules. In this paper, we study H(2hg)H\otimes (2h\oplus g) coupling case to find the potential energy surfaces for the positively charged C60C_{60} molecule due to distortion. The H(2hg)H\otimes (2h\oplus g) Jahn-Teller system is of particular importance as this will be the JT effect displayed by C60C_{60} molecules removed with an electron. C60+C_{60}^{+} is obtained by removing one electron from fivefold degenerate Hu highest occupied molecular orbital (HOMO) and a hole in HOMO interacts with the vibrational modes of C60C_{60} and symmetry is broken. We apply the method of symmetry breaking mechanism to obtain expressions for the potential energy surface.

Keywords

Cite

@article{arxiv.physics/0511125,
  title  = {A New Approach to Analyse $H\otimes (2h\oplus g)$ Jahn-Teller System for $C_{60}$},
  author = {Ramazan Koc and Hayriye Tutunculer and Mehmet Koca},
  journal= {arXiv preprint arXiv:physics/0511125},
  year   = {2009}
}