Tunneling Path and Ground State Crossover in Linear T⊗(e⊕t2) and Quadratic G⊗(g⊕h) Jahn–Teller Systems

Li, Huanming; Polinger, V. Z.; Dunn, J L; Bates, C A

doi:10.1016/s0065-3276(03)44006-9

Cited by 3 publications

(2 citation statements)

References 21 publications

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“…This follows earlier work by Khlopin et al [13], Pooler [14] and by Cullerne and O'Brien [15] as reviewed in the book by Chancey and O'Brien [3]. Analytical expressions for the vibronic states and the energy spectrum were given explicitly in our earlier papers [16,17]. In [16], the first calculations of Table 1.…”

Section: Calculations For Icosahedral Orbital G-state Systemssupporting

confidence: 53%

Accurate calculations of second-order vibronic reduction factors for C₆₀ions

Al-Hazmi¹,

Moujaes²,

Abou-Ghantous³

et al. 2005

J. Phys.: Condens. Matter

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An effective Hamiltonian containing Jahn-Teller (JT) first-and secondorder vibronic reduction factors (RFs) is a convenient way of modelling the spectroscopic properties of solids and molecules in which vibronic interactions are important. It can act as a bridge between experimental data and basic theory. In particular, second-order RFs can give valuable information on many of the fundamental properties of strongly coupled systems. As interest in the icosahedral fullerene molecules and ions has grown over the last few years, it has become necessary to be able to calculate values for second-order RFs in icosahedral symmetry in terms of more fundamental vibronic coupling parameters. Following on from earlier work on the icosahedral T ⊗ h JT system, we present here results of such calculations of the second-order vibronic RFs for the icosahedral G ⊗ g, G ⊗ h, H ⊗ g and H ⊗ h JT systems. These systems are relevant for the ground and excited states of C 60 anions and cations. The calculations are based on the Franck-Condon approximation followed by additional non-Condon corrections. Previous work has demonstrated that such an approach can give values for the RFs close to those deduced from experiments.

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Section: Calculations For Icosahedral Orbital G-state Systemssupporting

confidence: 53%

Accurate calculations of second-order vibronic reduction factors for C₆₀ions

Al-Hazmi¹,

Moujaes²,

Abou-Ghantous³

et al. 2005

J. Phys.: Condens. Matter

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“…Understanding the general features of a vibronic spectrum is a necessary step towards the interpretation and assignment of the spectra of molecules and molecular ions. This has been undertaken and carried out quite extensively for electronic doublets, triplets [38,40,41] and more complex electronic configurations [35,42,43]. The present paper fills a gap in the theory of icosahedral systems, providing general guidelines for the interpretation of vibronic PES of the electronic quintet in the h ⊗ (G + H), restricting to the idealization of a single mode.…”

Section: Discussionmentioning

confidence: 99%

Low-energy excitations of a linearly Jahn-Teller coupled orbital quintet

Manini

2005

Phys. Rev. A

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Ground state in E ⊗ e Jahn-Teller and Renner-Teller systems: Account of nonadiabaticity

Pae

Hizhnyakov

2017

The Journal of Chemical Physics

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The ground and lower excited states of an E⊗e Jahn-Teller system with linear and quadratic vibronic coupling are considered, taking nonadiabaticity into account. Our calculations confirm a common opinion that in the case of a weak quadratic coupling, the ground state is doubly degenerate and the first excited state is nondegenerate for any linear coupling. However, with increasing quadratic coupling for weak linear coupling, the nondegenerate state becomes the ground state. The values of vibronic parameters are found at which the ground state changes.

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Tunneling Path and Ground State Crossover in Linear T⊗(e⊕t2) and Quadratic G⊗(g⊕h) Jahn–Teller Systems

Cited by 3 publications

References 21 publications

Accurate calculations of second-order vibronic reduction factors for C₆₀ions

Accurate calculations of second-order vibronic reduction factors for C₆₀ions

Low-energy excitations of a linearly Jahn-Teller coupled orbital quintet

Ground state in E ⊗ e Jahn-Teller and Renner-Teller systems: Account of nonadiabaticity

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Tunneling Path and Ground State Crossover in Linear T⊗(e⊕t2) and Quadratic G⊗(g⊕h) Jahn–Teller Systems

Cited by 3 publications

References 21 publications

Accurate calculations of second-order vibronic reduction factors for C60ions

Accurate calculations of second-order vibronic reduction factors for C60ions

Low-energy excitations of a linearly Jahn-Teller coupled orbital quintet

Ground state in E ⊗ e Jahn-Teller and Renner-Teller systems: Account of nonadiabaticity

Contact Info

Product

Resources

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Accurate calculations of second-order vibronic reduction factors for C₆₀ions

Accurate calculations of second-order vibronic reduction factors for C₆₀ions