| Full text | |
| Author(s): |
Vincent, Mark A.
;
Silva, Arnaldo F.
;
Popelier, Paul L. A.
Total Authors: 3
|
| Document type: | Journal article |
| Source: | ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE; v. 646, n. 14, p. 8-pg., 2020-06-22. |
| Abstract | |
Within the quantum topological energy partitioning method called Interacting Quantum Atoms (IQA) we transition from Moller-Plesset (MP4SDQ) to CCSD in calculating intra- and interatomic electron correlation energies for a set of hydrides, diatomics, a few simple molecules and non-covalently bonded complexes, using the uncontracted basis set 6-31++G(2d,2p). CCSD-IQA allows a more rigorous analysis of atomic electron correlation than that offered by Moller-Plesset, which returns IQA contributions that are identical to Hartree-Fock counterparts except for two-electron terms. The CCSD-IQA analysis returns bond and other interatomic correlation energies that are typically much larger in magnitude than the MP4SDQ values. Crisp patterns of energy transferability are detected in water clusters, both for intra-atomic and interatomic correlation energies. CCSD determines that the intra-atomic correlation energy of an oxygen drops by 15 kJ center dot mol(-1)for donating a hydrogen and by 25 kJ center dot mol(-1)for accepting a hydrogen. (AU) | |
| FAPESP's process: | 14/21241-9 - The inclusion of polarization effects in the description of amino acids and peptides through the use of atomic multipoles obtained from electron densities |
| Grantee: | Arnaldo Fernandes da Silva Filho |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |