ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Hydrogen 2p orbitals have been introduced into the basis set to calculate the Fermi contact term of spin-spin coupling constants using the FPT INDO method. Different coupling constants show different sensitivity to these hydrogen polarization functions. Some improvements are found for molecules containing N or F. Calculations of proton-proton geminal coupling constants give more negative results than those of FPT INDO, yielding a better agreement with experimental values. The π-transmission mechanism is notably exaggerated.
Additional Material:
9 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560180506