The use of quantum-mechanical third-order force constants in structural studies

✍ Scribed by V.A. Sipachev

• Publisher: Elsevier Science
• Year: 2004
• Tongue: English
• Weight: 117 KB
• Volume: 693
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2004.02.038

✦ Synopsis

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.