期刊
CHEMPHYSCHEM
卷 18, 期 24, 页码 3553-3561出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201700940
关键词
ab initio calculations; bond theory; electron localization; electronic structures; noncovalent interactions
资金
- Spanish MINECO [CTQ2015-65790-P]
- FICyT [GRUPIN14-049]
- European Union FEDER funds
- CONACyT/Mexico [381483]
- CONACyT [253776]
- DGAPA/UNAM [IN209715]
- DGTIC/UNAM [LANCAD/UNAM/DGTIC/250]
We discuss an intra- and interatomic partition of the electron correlation energy (E-corr) within the interacting quantum atoms (IQA) approach at the accurate coupled cluster level with single, double, and estimated triple excitations (CCSDT(T)). This division offers a privileged window into the spatial localization of this component of the molecular energy. We show that the total molecular E-corr is dominated by the intra-atomic or intra-fragment terms and that interatomic contributions change smoothly from short- to long-range correlation (dispersion). The sign of these interatomic correlation terms differentiate between (i)mainly covalent or (ii)mainly ionic or nonbonded interactions. We propose that this feature may be used to define and examine intramolecular dispersion terms.
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