Ab initio studies on hydrogen-bonded clusters. I. Linear and cyclic oligomers of hydrogen cyanide |
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| Institution: | 1. Botany Department, Faculty of Science, Zagazig University, Zagazig 44519, Egypt;2. Biochemistry Department, Faculty of Agriculture, Zagazig University, Zagazig 44511, Egypt;3. Department of Science, King Khalid Military Academy, P.O. Box 22140, Riyadh 11495, Saudi Arabia;1. Departamento de Química Analítica, Instituto de Química, Universidade Estadual de Campinas (UNICAMP), Campinas, CEP 13081-970, São Paulo, Brazil;2. Departamento de Química Analítica, Instituto de Química, Universidade Estadual Paulista (UNESP), Araraquara, CEP 14800-060, São Paulo, Brazil;3. INFIQC-CONICET, Centro Láser de Ciencias Moleculares, Departamento de Fisicoquímica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Córdoba, Argentina |
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| Abstract: | Large-scale ab initio calculations have been performed on linear and cyclic oligomers of hydrogen cyanide molecules applying basis sets ranging from double-zeta to near-Hartree-Fock quality. Equilibrium geometries of linear (HCN)n clusters with n = 1 to 5 and of cyclic clusters with n = 3, 4 are reported. For most of the complexes complete vibrational analysis has been carried out. In agreement with recent experimental data the linear HCN trimer was found to be more stable than the cyclic trimer. In case of the tetramer linear and cyclic structures are of comparable stability. The structural changes taking place upon polymerization of linear HCN clusters and the convergence of various stage properties to those of the infinite polymer (HCN)∞ are discussed in detail. The evolution from vibrational spectra of small oligomers to phonon dispersion curves of the infinite polymer is illustrated too. |
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