Renner-Teller Effect in HCCCl <sup>+</sup> (X̃<sup>2</sup>Π) Studied by High Resolution Photoelectron Spectroscopy

The spin-vibronic energy levels of the chloroacetylene cation up to 4000 cm(-1) above the ground state have been measured using the one-photon zero-kinetic energy photoelectron spectroscopic method. The spin-vibronic energy levels have also been calculated using a diabatic model, in which the potential energy surfaces are expressed by expansions of internal coordinates, and the Hamiltonian matrix equation is solved using a variational method with harmonic basis functions. The calculated spin-vibronic energy levels are in good agreement with the experimental data. The Renner-Teller (RT) parameters describing the vibronic coupling for the H-C≡C bending mode (ε4), Cl-C≡C bending mode (ε5), the cross-mode vibronic coupling (ε45) of the two bending vibrations, and their vibrational frequencies (ω4 and ω5) have also been determined using an effective Hamiltonian matrix treatment. In comparison with the spin-orbit interaction, the RT effect in the H-C≡C bending (ε4) mode is strong, while the RT effect in the Cl-C≡C bending mode is weak. There is a strong cross-mode vibronic coupling of the two bending vibrations, which may be due to a vibronic resonance between the two bending vibrations. The spin-orbit energy splitting of the ground state has been determined for the first time and is found to be 209 ± 2 cm(-1).

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“…54 Here, we describe the experimental spectra and simulations to obtain the value. Panel (a) of Fig.…”

Section: B First Adiabatic Ie Of Hccclmentioning

confidence: 99%

The Renner-Teller effect in HCCCl+(X̃2Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations

Sun

Dai

Wang

et al. 2015

The Journal of Chemical Physics

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Renner-Teller Effect in HCCCl ⁺ (X̃²Π) Studied by High Resolution Photoelectron Spectroscopy

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The Renner-Teller effect in HCCCl+(X̃2Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations

The Renner-Teller effect in HCCCl+(X̃2Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations

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Renner-Teller Effect in HCCCl + (X̃2Π) Studied by High Resolution Photoelectron Spectroscopy

Cited by 1 publication

References 1 publication

The Renner-Teller effect in HCCCl+(X̃2Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations

The Renner-Teller effect in HCCCl+(X̃2Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations

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Renner-Teller Effect in HCCCl ⁺ (X̃²Π) Studied by High Resolution Photoelectron Spectroscopy