• Structure and energetics of hydrogen clusters : structure of H1+1 and H1+3 : vibrational frequencies and infrared intensities of the H2+n+1 clusters (n=2-6)
    M. Farizon, H. Chermette and B. Farizon-Mazuy
    Journal of chemical physics, 96 (2) (1992), p1325-1332
    DOI:10.1063/1.462168 | Abstract | Article PDF | Article PS (gzipped)
AbĀ initioĀ selfā€consistentā€field (SCF) Hartreeā€“Fock and configuration interaction (CI) calculations have been carried out for H+Ā 2n+1Ā (n=1ā€“6) clusters using a tripleā€zeta plus polarization basis set. Fully optimized structures and energies of H+Ā 11Ā and H+Ā 13Ā are presented. These structures can be thought as the addition of H2Ā molecules to a deformed H+9. Dissociation energies as a function of cluster size follow the pattern established experimentally by Hiraoka and Mori. Nevertheless, our energy results on the biggest clusters suffer from the lack of size consistency of CI with single and double substitutions (CISD) calculations. Analytic gradient techniques have been used to locate stationary point geometries and to predict harmonic vibrational frequencies and infrared intensities at the two levels of theory SCF (n=1ā€“6) and CISD (n=1ā€“4) both with tripleā€zeta polarizationbasis sets. Of special interest are the new vibrational modes of H+Ā 11Ā and H+Ā 13, which have no counterpart in the H+9Ā cluster. Our predicted frequencies compare fairly well with the experimental results of Okumura, Yeh, and Lee.

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