New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study
抄録
We have applied DMC to evaluate relative stability of the possible electronic configurations of 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 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.
identifier:https://dspace.jaist.ac.jp/dspace/handle/10119/15358
収録刊行物
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- Scientific Reports
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Scientific Reports 7 Article number: 2011-, 2017-05-17
Springer Nature
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詳細情報 詳細情報について
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- CRID
- 1050282812515258368
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- NII論文ID
- 120006490001
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- ISSN
- 20452322
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- 本文言語コード
- en
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- 資料種別
- journal article
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