ISSN:
1432-2234
Keywords:
Maximum bond order
;
Maximum bond order hybrid orbital
;
NMR
;
Nuclear spin coupling constant
;
Ab initio calculation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The maximum bond order hybrid orbital (MBOHO) procedure is tested onab initio level by use of the density matrix in Löwdin orthogonalized atomic orbital basis. The direct MBOHO calculation based on the whole density matrix includes also the hybridization of the inner atomic orbitals, and the MBOHO calculation based on the valence orbital part of the density matrix considers only the hybridization of the valence atomic orbitals. The concrete MBOHO calculations based on theab initio calculation with STO-3G basis show that the components of the s atomic orbitals in MBOHOs and the maximum bond orders obtained from the two kinds of MBOHO calculations are very close to each other, and that the two kinds of MBOHOs all have the excellent correlativity with the nuclear spin-spin coupling constants.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113557
Permalink
