We have built new global fits for the ground state potential energy surfaces (PES) of N2–H2 and N2–N2 complexes using ab initio perturbative and supermolecular methods. The analytical expressions used in the four-dimensional fitting procedure require the knowledge of the multipole moments, the static and dynamic multipolar polarizabilities of each monomer, from which long-range electrostatic, induction and dispersion coefficients are evaluated. In agreement with previous work, we have found the most stable conformation of N2–H2 to be linear and that of N2–N2 to have a 45/50° canted parallel shape. The quality of present PESs have been checked by comparing between calculated and experimental second virial coefficients and integral scattering cross-sections, which are found to be in good agreement.
Chemical Physics Letters publishes brief reports of original research on the structures, properties and dynamics of molecules, solid surfaces, interfaces, condensed phases, polymers, nanostructures and biomolecular systems. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work or just descriptions of the synthesis of molecules or materials.
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