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Alternative formalism for the calculation of atomic polar tensors and atomic axial tensors

✍ Scribed by Amos, R. D.; Jalkanen, K. J.; Stephens, P. J.


Book ID
120196253
Publisher
American Chemical Society
Year
1988
Tongue
English
Weight
596 KB
Volume
92
Category
Article
ISSN
0022-3654

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Ab initio calculation of atomic axial te
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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 th