Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/6712
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dc.contributor.authorChattopadhyay, S-
dc.contributor.authorMahapatra, Uttam Sinha-
dc.contributor.authorChaudhuri, R. K-
dc.date.accessioned2020-11-10T02:07:13Z-
dc.date.available2020-11-10T02:07:13Z-
dc.date.issued2014-10-
dc.identifier.citationMolecular Physics, Vol. 112, No. 20, pp. 2720-2736en_US
dc.identifier.issn1362-3028-
dc.identifier.urihttp://prints.iiap.res.in/handle/2248/6712-
dc.descriptionRestricted Access © Taylor and Francis http://dx.doi.org/10.1080/00268976.2014.906675en_US
dc.description.abstractWe have computed the potential energy surfaces (PESs) of F2, Cl2, Br2, and I2 using the size-extensive state specific multireference coupled cluster (SS-MRCC) method. The MR character of the system considered here at large distances and the presence of low-lying intruder states are known to be the major causes of incorrect or inaccurate predictions of the PES. The SS-MRCC theory is tailored to treat degeneracies of varying extent while bypassing the intruder problem. The quality of the computed PES has been gauged by computing spectroscopic constants. The calculated properties show a good agreement with available experimental data and the errors in the calculated molecular properties compare favourably with the most elaborate current-generation calculations of the literature. The accuracy of the computed PES of F2 is such that it has been proved to calculate the vibrational spectrum of the 22 levels with a minimum and maximum absolute deviation of 2 and 57 cm−1, respectively, from the experimental values. The highly satisfactory performance of the SS-MRCC method, vis-a-vis the other sophisticated methods, in describing the vibrational levels is noticeable for one of the more difficult systems such as F2 clearly indicates that the present method is reliable in studying the vibrational energy levels.en_US
dc.language.isoenen_US
dc.publisherTaylor & Francisen_US
dc.subjectEnergy surfaceen_US
dc.subjectSpectroscopic constantsen_US
dc.subjectVibrational levelsen_US
dc.subjectCoupled clusteren_US
dc.subjectMultireferenceen_US
dc.subjectHalogen moleculesen_US
dc.titleDissociation of homonuclear diatomic halogens via multireference coupled cluster calculationsen_US
dc.typeArticleen_US
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