Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule

[Display omitted] •Quantum dynamics calculation for positron attachment to HCN/DCN.•Ab initio potential energy surface for positron attached HCN is used.•The effect of vibrational excitation on positron binding energy is discussed. We present computational results of vibrationally enhanced positron...

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Bibliographic Details
Published inChemical physics letters Vol. 675; pp. 118 - 123
Main Authors Takayanagi, Toshiyuki, Suzuki, Kento, Yoshida, Takahiko, Kita, Yukiumi, Tachikawa, Masanori
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.05.2017
Subjects
Effective annihilation rates
Hydrogen cyanide
Molecular vibration
Positron
Positron affinity
Vibrationally elastic and inelastic cross sections
Effective annihilation rates
Hydrogen cyanide
Positron affinity
Molecular vibration
Vibrationally elastic and inelastic cross sections
Positron
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Summary:[Display omitted] •Quantum dynamics calculation for positron attachment to HCN/DCN.•Ab initio potential energy surface for positron attached HCN is used.•The effect of vibrational excitation on positron binding energy is discussed. We present computational results of vibrationally enhanced positron annihilation in the e++HCN/DCN collisions within a local complex potential model. Vibrationally elastic and inelastic cross sections and effective annihilation rates were calculated by solving a time-dependent complex-potential Schrödinger equation under the ab initio potential energy surface for the positron attached HCN molecule, [HCN; e+], with multi-component configuration interaction level (Kita and Tachikawa, 2014). We discuss the effect of vibrational excitation on the positron affinities from the obtained vibrational resonance features.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2017.03.025