Title of article
The use of quantum-mechanical third-order force constants in structural studiesq
Author/Authors
V.A. Sipachev، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2004
Pages
6
From page
235
To page
240
Abstract
The problems of the accuracy of quantum-mechanical calculations of third-order energy derivatives with respect to coordinates (cubic
constants), the transferability of these constants, and their scaling according to Pulay’s hypothesis are discussed.
q 2004 Elsevier B.V. All rights reserved
Keywords
Anharmonic corrections to structural data , third-order energy derivatives , Transferability of cubicconstants , First-order perturbation theory calculations , Force field scaling
Journal title
Journal of Molecular Structure
Serial Year
2004
Journal title
Journal of Molecular Structure
Record number
844216
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