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Quantum-mechanical calculation of the force constant of the Si-O bond in the SiO4ion

โœ Scribed by B. K. Novosadov; L. G. Alekhina; L. A. Gribov


Publisher
Springer US
Year
1974
Tongue
English
Weight
258 KB
Volume
20
Category
Article
ISSN
0021-9037

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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.