Potential energy surfaces and Jahn-Teller effect on CH4⋯NO complexes
| dc.contributor.author | Crespo-Otero, Rachel | |
| dc.contributor.author | Suardíaz Delrío, Reynier | |
| dc.contributor.author | Montero, Luis Alberto | |
| dc.contributor.author | García de la Vega, José | |
| dc.date.accessioned | 2024-01-10T13:10:39Z | |
| dc.date.available | 2024-01-10T13:10:39Z | |
| dc.date.issued | 2007 | |
| dc.description.abstract | The potential energy surface of the CH4¯NO van der Waals complexes was explored at the RCCSD T/aug-cc-pVTZ level including the full counterpoise correction to the basis set superposition error. The Jahn-Teller distortion of the C3v configurations for the CH bonded and CH3 face complexes was analyzed. From this distortion, two A and A adiabatic surfaces were considered. The estimated zero point energy of Cs configurations is above the barrier of the C3v ones. Therefore, the CH3 face complexes are dynamic Jahn-Teller systems. The D0 140 cm−1 for A state and 100 cm−1 for A values obtained are in good agreement with the experimental values | |
| dc.description.department | Depto. de Química Física | |
| dc.description.faculty | Fac. de Ciencias Químicas | |
| dc.description.refereed | TRUE | |
| dc.description.sponsorship | Universidad de La Habana (Cuba) | |
| dc.description.sponsorship | Ministerio de Educación y Ciencia (España) | |
| dc.description.sponsorship | Universidad Autónoma de Madrid | |
| dc.description.sponsorship | German Academic Exchange Service | |
| dc.description.status | pub | |
| dc.identifier.citation | Rachel Crespo-Otero, Reynier Suardiaz, Luis Alberto Montero, José M. García de la Vega; Potential energy surfaces and Jahn-Teller effect on CH4 NO complexes. J. Chem. Phys. 14 September 2007; 127 (10): 104305. https://doi.org/10.1063/1.2752805 | |
| dc.identifier.doi | 10.1063/1.2752805 | |
| dc.identifier.essn | 1089-7690 | |
| dc.identifier.issn | 0021-9606 | |
| dc.identifier.officialurl | https://doi.org/10.1063/1.2752805 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.14352/92256 | |
| dc.issue.number | 10 | |
| dc.journal.title | The Journal of Chemical Physics | |
| dc.language.iso | eng | |
| dc.publisher | American Institute of Physics | |
| dc.relation.projectID | CTQ-2004-6615 | |
| dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 International | en |
| dc.rights.accessRights | open access | |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | |
| dc.subject.cdu | 546 | |
| dc.subject.keyword | Ab-initio methods | |
| dc.subject.keyword | Band gap | |
| dc.subject.keyword | Jahn-Teller distortion | |
| dc.subject.keyword | Correlation-consistent basis sets | |
| dc.subject.keyword | Potential energy surfaces | |
| dc.subject.keyword | Energy system | |
| dc.subject.keyword | Hamiltonian mechanics | |
| dc.subject.keyword | Harmonic oscillator | |
| dc.subject.keyword | Chemical elements | |
| dc.subject.keyword | Zero point energy | |
| dc.subject.ucm | Química | |
| dc.subject.unesco | 23 Química | |
| dc.subject.unesco | 22 Física | |
| dc.title | Potential energy surfaces and Jahn-Teller effect on CH4⋯NO complexes | |
| dc.type | journal article | |
| dc.type.hasVersion | VoR | |
| dc.volume.number | 127 | |
| dspace.entity.type | Publication | |
| relation.isAuthorOfPublication | 8b0c8e63-584d-4205-a5aa-81107b9bd474 | |
| relation.isAuthorOfPublication.latestForDiscovery | 8b0c8e63-584d-4205-a5aa-81107b9bd474 |
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