Appraisal of individual hydrogen bond strengths and cooperativity in ammonia clusters<i>via</i>a molecular tailoring approach
Mini Bharati Ahirwar, Deepak Patkar, Itee Yadav, Milind M. Deshmukh
Abstract
) in these two values suggests that the estimated individual HB energies in ammonia clusters are quite reliable. Furthermore, these estimated HB energies by MTA are in excellent qualitative agreement with the other indirect measures of HB strength, such as HB bond distances and angles, N-H stretching frequency and the electron density values at the (3,-1) bond critical points.
Topics & Concepts
CooperativityHydrogen bondAmmoniaWork (physics)HydrogenChemistryMoleculeComputational chemistryMaterials scienceChemical physicsThermodynamicsOrganic chemistryPhysicsBiochemistryAmmonia Synthesis and Nitrogen ReductionAdvanced Chemical Physics StudiesInorganic Fluorides and Related Compounds