Number of the records: 1
Transferability of anharmonic force fields in simulations of molecular vibrations
- 1.0346353 - ÚOCHB 2011 RIV US eng J - Journal Article
Parchaňský, V. - Bouř, Petr
Transferability of anharmonic force fields in simulations of molecular vibrations.
Journal of Chemical Physics. Roč. 133, č. 4 (2010), 044117/1-044117/10. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : ab initio * anharmonic force fiels * vibrations * transferability
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.920, year: 2010
Ab initio, anharmonic force fiels, vibrations, transferability Anotace E: Automatic transfer schemes including cubic, two and three atomic quartic force constants were developed and implemented.The results confirm that the transfer can significantly speed up computations of anharmonic vibrational energies.
Permanent Link: http://hdl.handle.net/11104/0187405
Number of the records: 1