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 electronic spectra of PdCl42- and PtCl42- are studied by quantum-chemical methods with the ultimate object being to understand the differences in reactivity for Pt(II) and Pd(II) complexes. Nonrelativistic ab initio UHF, DV - Xα, and MSXα methods give very similar assignments of the spectra for PdCl42-. The d-d spectrum for PtCl42-, which is very different from the d-d spectrum of PdCl42-, agrees qualitatively with the spectra obtained using the relativistic extended-Hückel (REX) and Dirac-Slater (DS) methods. Although the latter two methods disagree somewhat in the interpretation of the high intensity bands in PtCl42-, it appears reasonable to interpret at least one of the lines as a 5d → 6p transition.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560250116
