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Electron Collisions with CO Molecule: An R-Matrix Study Using a Large Basis Set

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Quantum Collisions and Confinement of Atomic and Molecular Species, and Photons

Part of the book series: Springer Proceedings in Physics ((SPPHY,volume 230))

Abstract

Fixed-nuclei \(\mathbf {R}\)-matrix calculations are performed at the equilibrium geometry of carbon monoxide using the very large cc-pV6Z Gaussian basis set. Results from a close-coupling model involving 27 low-lying target states indicate the presence of three \(^2\varSigma ^+\) resonances at 10.1 eV (width 0.1 eV), 10.38 eV (0.0005 eV), and 11.15 eV (0.005 eV), a \(^2\varDelta \) resonance at 13.3 eV (0.1 eV) and two \(^2\varPi \) resonances at 1.9 eV (1.3 eV) and 12.8 eV (0.1 eV). These new results are in very good agreement with many experimental studies but in contrast to a previous calculation using a smaller cc-pVTZ basis set where we found only one \(^2\varSigma ^+\) resonances at 12.9 eV. This is the first time that any theoretical study has reported these high lying \(^2\varSigma ^+\) resonances in agreement to experiment and reported detection of a \(^2\varDelta \) resonance. Total, elastic and electronic excitation cross sections of CO by electron impact are also presented.

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Acknowledgements

AD gratefully acknowledges UCL for the use of its computational resources.

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Authors and Affiliations

  1. Department of Chemistry, North Orissa University, Baripada, 757003, Odisha, India

    Amar Dora

  2. Department of Physics and Astronomy, University College London, Gower St., London, WC1E 6BT, UK

    Jonathan Tennyson

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  1. Amar Dora
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  2. Jonathan Tennyson
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Corresponding author

Correspondence to Jonathan Tennyson .

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Editors and Affiliations

  1. Indian Institute of Technology Tirupati, Tirupati, India

    P. C. Deshmukh

  2. Raman Research Institute, Bangalore, India

    E. Krishnakumar

  3. Helmholtz Institute Jena, Jena, Germany

    Stephan Fritzsche

  4. Tata Institute of Fundamental Research, Mumbai, India

    M. Krishnamurthy

  5. Indian Institute of Technology Kharagpur, Kharagpur, India

    Sonjoy Majumder

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Dora, A., Tennyson, J. (2019). Electron Collisions with CO Molecule: An R-Matrix Study Using a Large Basis Set. In: Deshmukh, P., Krishnakumar, E., Fritzsche, S., Krishnamurthy, M., Majumder, S. (eds) Quantum Collisions and Confinement of Atomic and Molecular Species, and Photons. Springer Proceedings in Physics, vol 230. Springer, Singapore. https://doi.org/10.1007/978-981-13-9969-5_3

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  • DOI: https://doi.org/10.1007/978-981-13-9969-5_3

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