Potential surfaces and intermolecular vibrational frequencies of hydrogen chloride complexes
1992; Elsevier BV; Volume: 189; Issue: 4-5 Linguagem: Inglês
10.1016/0009-2614(92)85206-p
ISSN1873-4448
AutoresJoseph D. Augspurger, Clifford E. Dykstra,
Tópico(s)Spectroscopy and Quantum Chemical Studies
ResumoElectrical properties of hydrogen chloride have been calculated with high level ab initio methods, and the properties have been used to represent the weak bonding of hydrogen chloride in the molecular mechanics for clusters scheme. Calculated structures of dimer complexes correspond well with spectroscopic results, and interesting interconversion features of certain of the complexes have been predicted. Calculated harmonic frequencies for the weak modes of the complexes are reported along with transition dipoles.
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