ISSN:
1432-2234
Schlagwort(e):
Electron correlation
;
Atoms in molecules
;
FORS/CASSGF
;
Diatomic molecules
;
Dissociation curves
;
Spectra
;
Dipole moments
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract Using the model of the Full Optimized Reaction Space including the Intra-Atomic Correlation Correction, binding energies and other electronic properties have been calculated for several states of a number of diatomic molecules. In most cases this theoretical approach yields results agreeing with experimental values to within 0.2 eV. The investigation covers the molecules BH, CH, NH, OH, FH, N2, O2, F2.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00698752
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