ISSN:
1432-2234
Keywords:
Exponents
;
Optimization
;
MO
;
Gradient
;
Ab initio
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary Analytical gradients were used to optimize the polarization function exponents in the 6-31G(d) and 6-31G(d, p) basis sets for the reactants, transition structures and products in the reactions H2SO → HSOH and CH3SH → CH2SH2. The optimizedd exponents on the heavy atoms change by ±10% in the course of the reactions and depend on the bonding of the heavy atoms. Thep exponents on the hydrogens change by as much as a factor of 5 and depend on the element to which the hydrogen is bonded and its valency. The effect of exponent optimization on the relative energies is small (±3 kcal/mol). With the 6-31G(d, p) basis set, optimization of the polarization exponents can make some of the bonds significantly more polar, as judged by the Mulliken charges.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01116551
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