Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit

In this work, regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn–Sham complete basis set (KS CBS) limit are demonstrated for the first time. The performance of the VPT2 scheme implemented using density function...

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Detalles Bibliográficos
Autores principales: Buczek, Aneta, Kupka, Teobald, Broda, Małgorzata A., Żyła, Adriana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2016
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4723629/
https://www.ncbi.nlm.nih.gov/pubmed/26800989
http://dx.doi.org/10.1007/s00894-015-2902-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4723629/
https://www.ncbi.nlm.nih.gov/pubmed/26800989
http://dx.doi.org/10.1007/s00894-015-2902-z

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