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Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

✍ Scribed by J.R. Cheeseman; M.J. Frisch; F.J. Devlin; P.J. Stephens

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 666 KB
Volume: 252
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00154-6

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✦ Synopsis

The first application of the density functional theory (DFT) to the calculation of atomic axial tensors (AATs) is reported. Analytical derivative methods and gauge-invariant atomic orbitals (GIAOs) are employed. DFT/GIAO AATs for trans-2,3 d2-oxirane calculated using a [8s6p3d/6s3p] basis set and the Becke 3-Lee-Yang-Parr hybrid density functional, in combination with a DFT harmonic force field and atomic polar tensors (APTs), yield vibrational rotational strengths in better agreement with experiment than comparable calculations at the Hartree-Fock level. The largest remaining deviations between theory and experiment are attributed to experimental error.

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