| dc.creator |
Alemán, Carlos |
|
| dc.creator |
Curcó Cantarell, David |
|
| dc.creator |
Casanovas Salas, Jordi |
|
| dc.date |
2011-07-07T12:50:17Z |
|
| dc.date |
2011-07-07T12:50:17Z |
|
| dc.date |
2005 |
|
| dc.date.accessioned |
2024-12-16T10:27:17Z |
|
| dc.date.available |
2024-12-16T10:27:17Z |
|
| dc.identifier |
1036-651X |
|
| dc.identifier |
http://hdl.handle.net/2445/18683 |
|
| dc.identifier |
539773 |
|
| dc.identifier.uri |
http://fima-docencia.ub.edu:8080/xmlui/handle/123456789/22191 |
|
| dc.description |
Both the intermolecular interaction energies and the geometries for
M
⋯
thiophene,
M
⋯
pyrrole,
M
n
+
⋯
thiophene, and
M
n
+
⋯
pyrrole (with
M
=
Li
, Na, K, Ca, and Mg; and
M
n
+
=
Li
+
,
Na
+
,
K
+
,
Ca
2
+
, and
Mg
2
+
) have been estimated using four commonly used density functional theory (DFT) methods: B3LYP, B3PW91, PBE, and MPW1PW91. Results have been compared to those provided by HF, MP2, and MP4 conventional ab initio methods. The PBE and MPW1PW91 are the only DFT methods able to provide a reasonable description of the
M
⋯
π
complexes. Regarding
M
n
+
⋯
π
complexes, the four DFT methods have been proven to be adequate in the prediction of these electrostatically stabilized systems, even though they tend to overestimate the interaction energies. |
|
| dc.format |
6 p. |
|
| dc.format |
application/pdf |
|
| dc.language |
eng |
|
| dc.publisher |
The American Physical Society |
|
| dc.relation |
Reproducció del document publicat a: http://dx.doi.org/10.1103/PhysRevE.72.026704 |
|
| dc.relation |
Physical Review E, 2005, vol. 72, núm. 2, p. 026704-1-026704-6 |
|
| dc.relation |
http://dx.doi.org/10.1103/PhysRevE.72.026704 |
|
| dc.rights |
(c) The American Physical Society, 2005 |
|
| dc.rights |
info:eu-repo/semantics/openAccess |
|
| dc.source |
Articles publicats en revistes (Enginyeria Química i Química Analítica) |
|
| dc.subject |
Estructura electrònica |
|
| dc.subject |
Teoria molecular |
|
| dc.subject |
Àtoms |
|
| dc.subject |
Electronic structure |
|
| dc.subject |
Molecular theory |
|
| dc.subject |
Atoms |
|
| dc.title |
Reliability of the density functional approximation to describe the charge transfer of electrostatic complexes involved in the modeling of organic conducting polymers |
|
| dc.type |
info:eu-repo/semantics/article |
|
| dc.type |
info:eu-repo/semantics/publishedVersion |
|