Phys. Rev. B 60, 3821–3828 (1999)Structure and energetics of H15+ hydrogen clustersReceived 14 December 1998; published in the issue dated 1 August 1999 Low-lying stationary points on the H15+ potential energy hypersurface have been determined through Hartree-Fock (HF) calculations and density functional theory (DFT) with the recently proposed functional especially designed for hydrogen systems [B3(H)]. Calculations have been carried out for three conformers of H15+ (C3v,Cs, and D3h symmetries) leading to fully optimized structures and energies. Only the C3v and Cs structures are true minima. The total energy of the Cs structure lies 10-4 Hartrees lower than the C3v one. Vibrational frequencies and infrared intensities for both stationnary points have been predicted within HF and DFT B3(H) methods. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.60.3821
DOI:
10.1103/PhysRevB.60.3821
PACS:
31.90.+s
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