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:
Ab initio calculations on the SCF level and with the inclusion of valence shell electron correlation in the IEPA-PNO (independent electron pair approximation with pair natural orbitals), the PNO-CI (pair-natural-orbital configuration interaction) and the CEPA-PNO (coupled electron pair approximation with pair natural orbitals) schemes with Gaussian lobe functions of “double zeta quality” have been performed for the minimum energy path of the insertion of singlet (1A1) methylene to the (1Σg+)H2 molecule to yield methane. The energy was minimized on the SCF level to all geometrical parameters for various values of the “approximate” reaction coordinate. The energy along the reaction path decreases monotonically without a barrier and the curves representing the total energy of the system as a function of approximate reaction coordinates obtained at different levels of approximations have the same shape. From the physical point of view three phases of the reaction can be distinguished (chemically two steps) with different geometrical arrangements and different internal geometries of the partners.
Zusätzliches Material:
15 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560160210
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