Abstract
We investigate the weak interactions taking place in the tetraphenylporphyrin dimers by using Wannier orbitals and DFT. The Van der Waals interaction energies for various geometric configurations of the dimers are then compared to the differences between the total DFT energies of dimers and those of sums over the energies of monomers. The comparison allows us to estimate the weight of the Van der Waals contribution to the total interaction energy since the DFT values include all contributions such as weak chemical interaction or Pauli repulsion to the binding energy. We show that the interaction energy computed with vdW-DF-cx exchange-correlation functional is almost identical with the one computed using Wannier orbitals. By analyzing the properties of Wannier orbitals in monomer and dimer structures, we check the fact the Van der Waals energy can be accurately calculated by using only the orbitals corresponding to the single molecule, which is useful from a practical perspective.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.