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Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule

J. Chem. Phys. 131, 134310 (2009); doi:10.1063/1.3239502

Published 7 October 2009

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Yukiumi Kita,1 Ryo Maezono,2 Masanori Tachikawa,1,3 Mike Towler,4 and Richard J. Needs4
1Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan
2Japan Advanced Institute of Science and Technology, School of Information Science, Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan
3Core Research Evolutional Science and Technology, Japan Science and Technology Agency, Kawaguchi, Saitama, Japan
4TCM Group, Cavendish Laboratory, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE, United Kingdom
Quantum Monte Carlo methods are used to investigate the binding of a positron to the hydrogen cyanide (HCN) and lithium hydride (LiH) molecules. Our value of the adiabatic positron affinity (PA) of LiH of 1.010(3) eV is very close to the best theoretical value of 1.005 eV, obtained from variational calculations using explicitly correlated Gaussian basis sets [K. Strasburger, J. Chem. Phys. 114, 00615 (2001)]. We have obtained a reliable estimate of 0.0378(48) eV for the PA of the HCN molecule, which is almost 20 times larger than that obtained at the Hartree–Fock level, and strongly supports the binding of a positron in the electrostatic field of the HCN molecule. Our results show the importance of correlation effects for describing weakly bound positronic molecular complexes. ©2009 American Institute of Physics
History: Received 12 June 2009; accepted 8 September 2009; published 7 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/134310/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.A-
    Ab initio calculations (atoms and molecules)
  • 36.10.Dr
    Positronium
  • 33.15.Ry
    Molecular ionization potentials, electron affinities, molecular core binding energy
  • 31.15.xr
    Self-consistent-field methods in atomic and molecular physics
  • YEAR: 2009

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ISSN:
0021-9606 (print)   1089-7690 (online)
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