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On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study

A detailed analysis of the selected DFT functionals for the calculations of interaction-induced dipole moment, polarizability and first-order hyperpolarizability has been carried out. The hydrogen-bonded model chains consisting of HF, H(2)CO and H(3)N molecules have been chosen as a case study. The...

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Detalles Bibliográficos
Autores principales: Zawada, Agnieszka, Kaczmarek-Kędziera, Anna, Bartkowiak, Wojciech
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer-Verlag 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3382286/
https://www.ncbi.nlm.nih.gov/pubmed/22179307
http://dx.doi.org/10.1007/s00894-011-1312-0