New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study

New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study

Blog Article

Abstract We have applied DMC to evaluate relative stability of the possible electronic configurations of popularfilm.blog an isolated FePc under D 4h symmetry, considering some fixed nodes generated from different methods.They predict A 2g ground state consistently, supporting preceding DFT studies, with confidence overcoming the ambiguity about exchange-correlation (XC) functionals.By comparing DMC with several XC, we clarified the importance of the short-range exchange to describe the relative stability.

We examined why the predicted A 2g is excluded from possible ground states in the recent ligand field based model.Simplified assumptions made in the superposition model are identified to give unreasonably less energy gain for A 2g when compared with the reality.The state is found to have possible g35 coupe fender reasons for the stabilization, reducing the occupations from an unstable anti-bonding orbital, avoiding double occupation of a spatially localized orbital, and gaining exchange energy by putting a triplet spin pair in degenerate orbitals.