Microsolvation of N2H): the nature of interactions in N2H+-(H2)n (n = 1-14) complexes.
Experimental studies of the consecutive growth of N2H + (H2)n clusters led to the discovery of an unusual bonding pattern for species with n = 2-4. Theoretical studies revealed that the ligands are located within five well-separated solvation shells that are visible in structures, values of successive enthalpies and entropies of clustering reactions, vibrational motions, the distribution of atomic charges, and interaction energy decomposition components. The pattern of consecutive enthalpy changes for the second shell (n = 2-5) is complicated. This pattern shows anomalous behavior, although its interpretation is not univocal. A large part of consecutive enthalpies for the clustering reactions is a contribution due to the rotational and vibrational properties of clusters which are difficult for adequate modeling in large systems. The structures of clusters are rationalized based on interaction energy contributions of a different nature. Geometries of complexes are determined by prevailing covalent forces.
Sheng
Yinghong
Y
The Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, Jackson, Mississippi 39217, USA.
Roszak
Szczepan
S
Leszczynski
Jerzy
J