Ab initio SCF MO study of the hydrogen-bonded dimers of cyanogen with HF and HCl
1982; Elsevier BV; Volume: 87; Issue: 5 Linguagem: Inglês
10.1016/0009-2614(82)83002-9
ISSN1873-4448
Autores Tópico(s)Atmospheric Ozone and Climate
ResumoAbstract Large-scale gaussian orbital SCF MO calculations are presented for the hydrogen-bonded complexes NCCN…HF and NCCN…HCl. Calculated equilibrium geometries, hydrogen-bond dissociation energies and selected one-electron properties are given to supplement available experimental data. Changes of electron distribution on complex formation are discussed in terms of Mulliken population indices.
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