Theoretical studies of host - Guest interaction in gas hydrates
| dc.contributor.author | Sathyamurthy, N. | |
| dc.date.accessioned | 2013-05-01T11:58:10Z | |
| dc.date.available | 2013-05-01T11:58:10Z | |
| dc.date.issued | 2011 | |
| dc.description | Only IISERM authors are available in the record. | |
| dc.description.abstract | Ab initio calculations and atoms-in-molecules (AIM) analysis have been used to investigate the host - guest interaction in dodecahedral water cages using a variety of guest species that include monatomic (He, Ne, Ar, Kr, and Xe), diatomic (CO, H2, N2, O2, and NO), triatomic (CO2, NO2, and O 3) and polyatomic (CH4 and NH3) molecules. Geometry optimization for the guest species, host cage, and their complexes was carried out using the second order Müller - Plesset perturbation method with the 6-31G ** basis set. Single point energy calculations using the same method but different basis sets (6-31++G **, 6-311++G **, aug-cc-pVDZ, and aug-cc-pVTZ) were carried out for the MP2/6-31G ** optimized geometries. The interaction energy between the guest species and the host cage has been obtained in the complete basis set limit by basis set extrapolation. (Figure presented) © 2011 American Chemical Society | en_US |
| dc.identifier.citation | Journal of Physical Chemistry A, 115 (50), pp. 14276-14281 | en_US |
| dc.identifier.uri | http://pubs.acs.org/doi/abs/10.1021/jp2089565 | en_US |
| dc.identifier.uri | DOI: 10.1021/jp2089565 | en_US |
| dc.identifier.uri | http://hdl.handle.net/123456789/131 | |
| dc.language.iso | en | en_US |
| dc.publisher | American Chemical Societ | en_US |
| dc.subject | Ab initio calculations | en_US |
| dc.subject | Atoms-in-molecules | en_US |
| dc.subject | Basis sets | en_US |
| dc.title | Theoretical studies of host - Guest interaction in gas hydrates | en_US |
| dc.type | Article | en_US |