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Effect of secondary basis-set superposition error upon calculated vibrational intensities

✍ Scribed by M.M. Szczesniak; Steve Scheiner

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 635 KB
Volume: 131
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80551-6

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✦ Synopsis

The calculated dipole moment and pohuizability of a molecule are affected by the position of the ghost orbit& of its partner subunit within a molecular complex. The IR and Rsmsn intensities, evaluated in terms of the derivatives of these properties with respect to sn intermolecular motion, are hence subject to a secondary basis-set superposition error (BSSE), here calculated for (HF)2 with a variety of basis sets. Whereas the IR intensity is only slightly affected, the BSSE introduces enormous errors into the Raman intensities. These errors can be reduced if two sets of polarization functions are included in the basis set.

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