17 research outputs found
AS INITIO STUDYOF AMMONIA CLUSTERS: (NH3)n(n = 2-6)
Get PDFABSTRACT
Hydrogen bonded neutral clusters of ammonia, (NH3)n (n = 2-6), have been theoretically investigated
employing the D95++(d,p) (and wherever necessary, higher) basis sets at the Hartree-Fock (HF) level as well as
with second-order MflJller-Plesset(MP2) perturbation theory.\u27While the ammonia trimer and tetramer exhibit perfect
molecular symmetries and are nonpolar, the pentamer and hexamer both optimize with slight deviations from perfect
symmetries and are seen to posses marginal. but nonzero dipole moments. The (NH3)nlinear clusters are seen to be
chemically softer than the correspondingcyclic ones.
Keywords: ab initio calculation, ammonia clusters, Hartree-Fock, MflJller-Plesset
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