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Vibrational analysis of TeCl4. II. A Hartree–Fock, MP2, and density functional study

✍ Scribed by Attila Kovács; Gábor I. Csonka

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
251 KB
Volume
65
Category
Article
ISSN
0020-7608

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✦ Synopsis

The geometry and vibrational spectrum of TeCl was calculated with 4 w Ž . various quantum chemical methods Hartree᎐Fock, second-order Møller-Plesset MP2 Ž . x and generalized gradient approximation density functional theory GGA-DFT . Five different basis-set combinations were tested: the relativistic effective core potentials with Ž . Ž . Ž . double-zeta split valence basis RECP of Hay & Wadt HW and Stevens et al. CEP ; the above RECP basis sets extended with polarization functions for Te and using a 6-31G U Ž U U . Ž . basis for Cl HW and CEP ; a medium-size all-electron basis set ALL . The quality of the calculated data was assessed by comparison with recent experimental results. The Hartree-Fock method combined with the HW and CEP basis sets provided a very good approximation of the experimental vibrational spectra. The quality of the results is Ž U U

comparable to those of the best methods MP2, B3-P, B3-PW with HW and CEP and . B3-LYP, B3-P, B3-PW with the ALL basis set . However, the HW and CEP basis sets provided very poor geometry and vibrational frequencies when they were used in combination with any correlated method in this work. Similarly, the DFT methods using Ž . Becke's 1988 exchange functional B-LYP, B-P, B-PW without the inclusion of the exact exchange let to very poor results with the basis sets used in this study.

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