ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
New, more accurate, Hartree-Fock limit energies (EHF) for ethane and ethylene are obtained from SCF total molecular energie using Ermler and Kern's procedure. These results, together with EHF values for other small closed shell molecules, are employed to calculate correlation energy (Ec) contributions to reaction heats. Cancellation to within 98% of the total Ec involved, and often to more than 99%, is found for a wide variety of chemical reactions, which strongly suggests that there are systematic regularities in the contribution to Ec from the different kinds of electron pairs in the valence shell. Assuming trictly localized pairs occupying orbitals having strongly directional character, Ec for the valence shell is evaluated in terms of Ec per lone pair, Ec per X—H bond, and Ec per X/X shared pair for Ne and for molecules containing first row atoms, where X is C, N, O, and F.
Zusätzliches Material:
9 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560120107
