ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Electron pair correlation contribution from individual electron pairs of the molecular orbitals is defined and used in analyzing the correlation patterns of F2, O22−, and CH3CH3 isoelectronic covalent systems. Based on our simple strategy so-called "separating large system into smaller ones" for estimating the correlation energies by investigating both the ionic and the diradical partitioning schemes for covalent systems, a simple scaling scheme is presented for estimating the total correlation energy. It is achieved by summing the scaled correlation energies of its ionic fragments derived from the ionic partitioning scheme rather than from the diradical partitioning scheme. Of the three estimated results, the absolute deviations are less than ±0.29 kcal/mol, however, using this simple scaling approach, at least 90% of computational work can be saved. At the present condition with the computational demand for calculating the electron correlation energies of large covalent molecules, it is hopeful that this simple scaling approach could be useful to estimate the correlation energies of large CH-containing alkaline compounds. © 2002 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1490341
