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
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
Journal title :
Journal of Molecular Structure
