NAGIOS: RODERIC FUNCIONANDO

Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential

Repositori DSpace/Manakin

IMPORTANT: Aquest repositori està en una versió antiga des del 3/12/2023. La nova instal.lació está en https://roderic.uv.es/

Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential

Mostra el registre parcial de l'element

dc.contributor.author Bondo Pedersen, Thomas
dc.contributor.author López Cacheiro, Javier
dc.contributor.author Fernández, Berta
dc.contributor.author Koch, Henrik
dc.date.accessioned 2010-06-14T08:07:45Z
dc.date.available 2010-06-14T08:07:45Z
dc.date.issued 2002
dc.identifier.citation BONDO PEDERSEN, Thomas ; LÓPEZ CACHEIRO, Javier ; FERNÁNDEZ, Berta ; KOCH, Henrik. Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential. En: Journal of Chemical Physics, 2002, vol. 117, no. 14 en
dc.identifier.uri http://hdl.handle.net/10550/12943
dc.description The first three-dimensional ab initio intermolecular potential energy surface of the Ar–CO van der Waals complex is calculated using the coupled cluster singles and doubles including connected triples model and the augmented correlation-consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis set extended with a (3s3p2d1f1g) set of midbond functions. The three-dimensional surface is averaged over the three lowest vibrational states of CO. Rovibrational energies are calculated up to 50 cm−1 above the ground state, thus enabling comprehensive comparison between theory and available experimental data as well as providing detailed guidance for future spectroscopic investigations of higher-lying states. The experimental transitions are reproduced with a root-mean-square error of 0.13 cm−1, excluding states observed around 25 cm−1 above the ground state. The latter states are at variance with the experimentally deduced ordering. en
dc.language.iso en en
dc.subject Argon ; Carbon Compounds ; Quasimolecules ; Rotational-Vibrational States ; Potential Energy Surfaces ; Ab Initio Calculations ; Intermolecular Mechanics ; Coupled Cluster Calculations ; Vibrational States en
dc.title Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential en
dc.type journal article es_ES
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.1493180 en
dc.type.hasVersion VoR es_ES
dc.identifier.url http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000117000014006562000001&idtype=cvips&prog=normal&doi=10.1063/1.1493180 en

Visualització       (133.1Kb)

Aquest element apareix en la col·lecció o col·leccions següent(s)

Mostra el registre parcial de l'element

Cerca a RODERIC

Cerca avançada

Visualitza

Estadístiques