A study of the geometrical phase effect on scattering processes: Validity of the extended-Longuet–Higgins formalism for a four-fold Jahn–Teller type model system

Sarkar, Biplab; Varandas, A. J. C.

doi:10.1016/j.chemphys.2011.08.008

Cited by 3 publications

(2 citation statements)

References 68 publications

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“…In these studies were coupled two (or more) adiabatic PESs via a JT- ci and in some cases quantum, state-selected, energy-dependent reactive transition probabilities were calculated. The results were then compared with corresponding single-state probabilities and were found to be similar . The disappointing conclusion from this study, just like the one we have based on the complementary line integrals, is that JT- ci s are barely capable of affecting magnitudes such as the state-selected probabilities.…”

Section: Discussionmentioning

confidence: 52%

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Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H₂System

et al. 2013

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We follow a suggestion by Lipoff and Herschbach (Mol. Phys. 2010, 108, 1133) and compare dressed potentials to get insight regarding the low-energy dynamics (e.g., cold reaction) taking place in molecular systems. In this particular case we are interested in studying the effect of topological effects on the interacting atoms. For this purpose we consider dressed adiabatic and adiabatic-via-dressed diabatic potentials in the entrance channel of reactive systems. In a recent study of this kind for the F + H2 system (J. Chem. Phys. 2012, 136, 054104), we revealed that a single Jahn-Teller conical intersection is expected to have only a mild effect on the dynamics. This fact implies that the Born-Oppenheimer approximation is expected to be valid for this system at least for low enough energies. In the present article this study is extended to include also the Renner-Teller effect as produced by the two lower degenerate Π states. As a result we consider three electronic states which enforce the use of the adiabatic-to-diabatic transformation (ADT) matrix A. The results indicate that the topological effects as produced by the extended Renner/Teller-Jahn/Teller system are strong to the level that, most likely, abolishes the Born-Oppenheimer approximation for this system, all this in contrast to our previous findings (see above publication).

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Section: Discussionmentioning

confidence: 52%

“…Finally the following comment: This conclusion reminds us of reactive scattering studies performed, a few years ago, for a two-arrangement model . In these studies were coupled two (or more) adiabatic PESs via a JT- ci and in some cases quantum, state-selected, energy-dependent reactive transition probabilities were calculated.…”

Section: Discussionmentioning

confidence: 72%

Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H₂System

et al. 2013

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Dressed adiabatic and diabatic potentials to study conical intersections for F + H2

Das

Sahoo

Mukhopadhyay

et al. 2012

The Journal of Chemical Physics

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We follow a suggestion by Lipoff and Herschbach [Mol. Phys. 108, 1133 (2010)] and compare dressed and bare adiabatic potentials to get insight regarding the low-energy dynamics (e.g., cold reaction) taking place in molecular systems. In this particular case, we are interested to study the effect of conical intersections (ci) on the interacting atoms. For this purpose, we consider vibrational dressed adiabatic and vibrational dressed diabatic potentials in the entrance channel of reactive systems. According to our study, the most one should expect, in case of F + H(2), is a mild effect of the (1, 2) ci on its reactive/exchange process--an outcome also supported by experiment. This happens although the corresponding dressed and bare potential barriers (and the corresponding van der Waals potential wells) differ significantly from each other.

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Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH₂⁺

et al. 2019

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A study of the geometrical phase effect on scattering processes: Validity of the extended-Longuet–Higgins formalism for a four-fold Jahn–Teller type model system

Cited by 3 publications

References 68 publications

Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H₂System

Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H₂System

Dressed adiabatic and diabatic potentials to study conical intersections for F + H2

Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH₂⁺

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A study of the geometrical phase effect on scattering processes: Validity of the extended-Longuet–Higgins formalism for a four-fold Jahn–Teller type model system

Cited by 3 publications

References 68 publications

Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H2System

Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H2System

Dressed adiabatic and diabatic potentials to study conical intersections for F + H2

Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH2+

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Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H₂System

Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H₂System

Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH₂⁺