The rich and complex potential energy surface of the ethanol dimer
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1615-9 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1615-9 | ||
| 245 | 0 | 4 | |a The rich and complex potential energy surface of the ethanol dimer |h [Elektronische Daten] |c [Alba Vargas-Caamal, Filiberto Ortiz-Chi, Diego Moreno, Albeiro Restrepo, Gabriel Merino, José Cabellos] |
| 520 | 3 | |a The potential energy surface of the ethanol dimer is systematically explored via density functional theoryand high level ab initio computations. A picture with a multitude of local minima very close in energy emerges. Three groups of interactions are at play stabilizing the dimers. On one hand, electrostatic attraction leads to a number of structures where dimers interact via hydrogen bonds. Our computations also reveal a large number of structures where the dominant stabilization arises from C-H···O hydrogen bonds and a smaller set of structures stabilized by purely dispersive interactions between the alkyl chains. Calculated shifts of the stretching O-H frequencies are in very good agreement with experimental values. Energy decomposition analysis shows that the electrostatic term dominates the stabilization of the O-H···O hydrogen bond clusters, while for the other dimers, polarization, charge transfer, and dispersion become the major stabilizing effects. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Ethanol dimer |2 nationallicence | |
| 690 | 7 | |a Potential energy surface analysis |2 nationallicence | |
| 690 | 7 | |a Hydrogen bond |2 nationallicence | |
| 690 | 7 | |a Energy decomposition analysis |2 nationallicence | |
| 700 | 1 | |a Vargas-Caamal |D Alba |u Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico |4 aut | |
| 700 | 1 | |a Ortiz-Chi |D Filiberto |u Instituto Tecnológico de Calkiní en el Estado de Campeche, Av. Ah-Canul s/n, 24900, Calkiní, Campeche, Mexico |4 aut | |
| 700 | 1 | |a Moreno |D Diego |u Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico |4 aut | |
| 700 | 1 | |a Restrepo |D Albeiro |u Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia |4 aut | |
| 700 | 1 | |a Merino |D Gabriel |u Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico |4 aut | |
| 700 | 1 | |a Cabellos |D José |u Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/2(2015-02-01), 1-9 |x 1432-881X |q 134:2<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1615-9 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1615-9 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Vargas-Caamal |D Alba |u Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ortiz-Chi |D Filiberto |u Instituto Tecnológico de Calkiní en el Estado de Campeche, Av. Ah-Canul s/n, 24900, Calkiní, Campeche, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Moreno |D Diego |u Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Restrepo |D Albeiro |u Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Merino |D Gabriel |u Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Cabellos |D José |u Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/2(2015-02-01), 1-9 |x 1432-881X |q 134:2<1 |1 2015 |2 134 |o 214 | ||