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Coupled‐cluster and many‐body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride
Author(s) -
Sode Olaseni,
Keçeli Murat,
Hirata So,
Yagi Kiyoshi
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22022
Subject(s) - anharmonicity , counterpoise , perturbation theory (quantum mechanics) , basis set , solid hydrogen , phonon , chemistry , coupled cluster , hydrogen fluoride , atomic physics , inelastic neutron scattering , electronic correlation , quantum , molecular vibration , normal mode , raman scattering , molecular physics , physics , raman spectroscopy , scattering , hydrogen , inelastic scattering , quantum mechanics , computational chemistry , density functional theory , vibration , molecule , inorganic chemistry
A linear‐scaling electron‐correlation method based on a truncated many‐body expansion of the energies of molecular crystals has been applied to solid hydrogen fluoride. The energies, structures, harmonic, and anharmonic frequencies of the infrared‐ and/or Raman‐active vibrations, phonon dispersions, and inelastic neutron scattering (INS) of the solid have been simulated employing an infinite, periodic, one‐dimensional zigzag hydrogen‐bonded chain model. The Hartree–Fock, second‐order Møller–Plesset (MP2), coupled‐cluster singles and doubles (CCSD), and CCSD with a noniterative triples correction [CCSD(T)] methods have been combined with the aug‐cc‐pVDZ and aug‐cc‐pVTZ basis sets and, in some instances, the counterpoise corrections of the basis‐set superposition errors. The computed structural parameters agree with the observed within 0.1–0.2 Å and a few degrees, and the anharmonic frequencies obtained by vibrational MP2 allowing two‐phonon couplings reproduce the observed frequencies semiquantitatively if the potential energy surface is obtained by a correlated theory. They support the revised infrared and Raman band assignments of librational modes made by Hirata and Iwata (J Phys Chem A 1998, 102, 8426) and provide more detailed assignments of the observed INS features. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009