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Comparison ofab initio and density functional methods for vibrational analysis of TeCl4

✍ Scribed by Kov�cs, Attila; Csonka, G�bor I.; Keser?, Gy�rgy M.

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
225 KB
Volume
19
Category
Article
ISSN
0192-8651

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✦ Synopsis

Vibrational analysis of tellurium tetrachloride, TeCl , was 4 Ž . performed with Hartree᎐Fock HF , MP2, and generalized gradient Ž . approximation density functional theory DFT methods supplemented with Ž . polarized double-zeta split valence DZVP basis sets and relativistic effective Ž . core potentials RECP of Hay and Wadt. The molecular geometry is best w reproduced at the HF and MP2rRECP q DZVP polarized Hay and Wadt RECP Ž .

x for Te and 6᎐31G d basis set for Cl levels of theory. The DFT methods gave rise to poorer results, especially those using Becke's 1988 exchange functional. Generally, the vibrational frequencies calculated by the MP2 and B3-type DFT methods with the all electron and RECP q DZVP basis sets as well as at the HFrRECP level were in satisfactory accord with the experimental data. The agreement was good enough to assist the assignment of the measured vibrational spectra. The best agreement with the experimental vibrational frequencies was achieved with the scaled HFrRECP force field. Consistent results were obtained Ž . for the unobserved A fundamental, where the results of the best methods 2 4

were within 4 cm y1 . The best force fields were obtained with the following methods: Becke3᎐Lee᎐Yang᎐Parr and Becke3᎐Perdewrall electron basis, MP2 and Becke3-PerdewrRECP q DZVP, and HFrRECP. The methods using RECPs are advantageous for large-scale computations. The RECP basis set effectively

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