| dc.creator |
Kalbarczyk, Pawel |
|
| dc.creator |
Sadlej, Joanna |
|
| dc.creator |
Kulczycka, Katarzyna |
|
| dc.creator |
Uras-Aytemiz, Nevin |
|
| dc.date |
2008-05-01T00:00:00Z |
|
| dc.date.accessioned |
2021-12-03T11:31:10Z |
|
| dc.date.available |
2021-12-03T11:31:10Z |
|
| dc.identifier |
7e6ba8f9-4e70-4463-b75f-bfa64522b314 |
|
| dc.identifier |
10.1021/jp800042e |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/7e6ba8f9-4e70-4463-b75f-bfa64522b314/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/92953 |
|
| dc.description |
Dynamics, structures, energetics, and vibrational spectra of the ternary complexes of hydrogen chloride with either methanol and water or methanol and ammonia were investigated by on-the-fly molecular dynamics and ab initio and density functional theory (DFT) with aug-cc-pvDZ basis sets. Addition of CH3OH to the HCl-NH3 system catalyzes the proton transfer from HCl to NH3. However, the dynamics of the system show that the proton is not localized on NH3; rather, it is shared between N and Cl. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Interaction in the ternary complexes of HCl-methanol-X, X = H2O or NH3 : Ab initio calculations and on-the-fly molecular dynamics |
|
| dc.type |
info:eu-repo/semantics/article |
|