Collect. Czech. Chem. Commun.
2008, 73, 1357-1371
https://doi.org/10.1135/cccc20081357
Theoretical Study of the vdW Complex Cd···N2
Michal Ilčina,*, Vladimír Lukeša, Viliam Laurinca and Stanislav Biskupičb
a Department of Chemical Physics, Slovak University of Technology, Radlinského 9, SK-812 37 Bratislava, Slovak Republic
b Department of Physical Chemistry, Slovak University of Technology, Radlinského 9, SK-812 37 Bratislava, Slovak Republic
Abstract
The supermolecular CCSD(T) ab initio calculations of potential energy surface for the electronic ground state of van der Waals complex formed from a cadmium atom and a nitrogen molecule are presented. Our calculations indicate the bent orientation (Jacobi coordinates are rN-N = 1.10 Å, R = 4.53 Å, angle θ = 62°) of the van der Waals (vdW) system with a well depth of De = 73.3 cm-1. This well depth was shifted to the value of 76.7 cm-1 by systematical extension of mid-bond functions. The temperature dependences of the theoretical coefficient of diffusion were evaluated from the molecular dynamics and the Enskog-Chapman theory. The theoretical values at 273 K are compared with the available experimental data.
Keywords: Cadmium; Nitrogen molecule; Weak interaction; Ab initio calculations; Transport properties; Enskog-Chapman Theory; Molecular dynamics.
References: 42 live references.
