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:
Nonempirical quantum chemical method Hartree-Fock-Roothan LCAO SCF MO in a two-exponent Dunning basis with the use of an extended set of Gaussian functions by Huzinaga-Dunning with consideration of electron correlation according to the Meller-Plesset theory of excitations of the second order was used to study monohydrates of Li+, Na+, K+, and HCOO- ions. The indicated basis was supplemented with polarization functions of d-type on the O atom and of p-type on the hydrogen atom as well as with diffusion functions of p-type on the oxygen atom. It has been found that binding energies of the water molecule with Li+, Na+ appeared to be higher and with K+ lower than with HCOO- · H2O. Potential curve shapes of K+ + H2O and HCOO- + H2O reactions are shown to be similar. The molecular mechanism of K+ channel selectivity of an excitable membrane is explained on the basis of the obtained calculations.
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560390203
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