ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The proton affinity, dipole moment, and first vertical ionization potential of a number of ortho-mono-substituted pyridines are computed at the restricted Hartree-Fock level, using a number of different basis sets. Some approximations concerning the geometry, the force constants, and the basis set superposition error are introduced. The effect of both the basis set and the approximations is investigated systematically. Two nonstandard basis sets, 4-31G(*) and 4-31+G(*), in which polarization functions are only applied to heteroatoms, are defined. A qualitative explanation for the effects of electron correlation on the proton affinity is given and underbuilt with the results of some MP2 calculations. While accuracy is maintained, computational cost is reduced very substantially.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540100308
