10.1021/jp903963h.s001
Thiago Messias Cardozo
Thiago Messias
Cardozo
Marco Antonio Chaer Nascimento
Marco
Antonio Chaer Nascimento
Chemical Bonding in the N<sub>2</sub> Molecule and the Role of the Quantum Mechanical Interference Effect
American Chemical Society
2009
product function energy partitioning
N 2 molecule
Quantum Mechanical Interference EffectThe chemical bond
interference effect
basis
N 2 Molecule
SC
2009-11-12 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Chemical_Bonding_in_the_N_sub_2_sub_Molecule_and_the_Role_of_the_Quantum_Mechanical_Interference_Effect/2813287
The chemical bond in the N<sub>2</sub> molecule is analyzed from the perspective of the quantum mechanical interference effect by means of the recently developed generalized product function energy partitioning (GPF-EP) scheme. The analysis is carried out at the GVB-PP and SC levels, which constitute interpretable independent particle models, while ensuring the correct dissociation behavior for the molecule. The results suggest that some current ideas concerning the bond in the N<sub>2</sub> molecule should be revised. It is shown that, in the absence of the interference effect, there is no chemical bond in the N<sub>2</sub> molecule. The influence of the basis set on the energy partitioning is also evaluated. The interference contributions to the energy are substantially less sensitive to the choice of the basis set than the reference energy, making the investigation of the relative importance of inteference effects in larger systems feasible.