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Article Dans Une Revue Journal of Physical Chemistry A Année : 2009

Vibrational Bound States of the He2Ne+ Cation

Adolfo Bastida
  • Fonction : Auteur
Alberto Requena
  • Fonction : Auteur
Nadine Halberstadt

Résumé

The vibrational bound states of the He2Ne+ complex have been determined using a potential energy surface previously published by Seong et al. [J. Chem. Phys. 2004, 120, 7456]. The calculation was performed by sequential diagonalization−truncation techniques in a discrete variable representation using Radau hyperspherical coordinates. There are 52 bound levels. The ground state has an energy of 605.3 cm−1 above the absolute minimum and lies about half way to dissociation. The evaporation energy of one He atom is equal to 866.1 cm−1. Only four levels have energies below the classical energy for dissociation, and all the other 48 states are bound by the zero-point energy of the HeNe+ fragment. The implications of the properties of the eigenvalue spectrum and of the corresponding wave functions on the vibrational relaxation dynamics and infrared spectra of HeNNe+ clusters is discussed.
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Dates et versions

hal-00926885 , version 1 (10-01-2014)

Identifiants

Citer

José Zuniga, Adolfo Bastida, Alberto Requena, Nadine Halberstadt, Alberto J. Beswick, et al.. Vibrational Bound States of the He2Ne+ Cation. Journal of Physical Chemistry A, 2009, 52 (113), pp.14896-14903. ⟨10.1021/jp905043t⟩. ⟨hal-00926885⟩
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