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:
The geometries, successive binding energies, vibrational frequencies, and infrared intensities are calculated for the [Li(H2O)n]+ and [K(H2O)n]+ (n = 1-4) complexes. The basis sets used are 6-31G* and LANL1DZ (Los Alamos ECP+DZ) at the SCF and MP2 levels. There is an agreement for calculated structures and frequencies between the MP2/6-31G* and MP2/LANL1DZ basis sets, which indicates that the latter can be used for calculations of water complexes with heavier ions. Our results are in a reasonable agreement with available experimental data and facilitate experimental study of these complexes. © 1995 John Wiley & Sons, Inc.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560530108
