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Profiling the binding motif between Be and Mg in the ground state via a single-reference coupled cluster method

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dc.contributor.author Mahapatra, U. S
dc.contributor.author Banerjee, Debi
dc.contributor.author Chaudhuri, R. K
dc.contributor.author Chattopadhyay, S
dc.date.accessioned 2020-11-14T07:26:23Z
dc.date.available 2020-11-14T07:26:23Z
dc.date.issued 2015-06
dc.identifier.citation Molecular Physics, Vol. 113, No. 12, pp. 1387-1395 en_US
dc.identifier.issn 0026-8976
dc.identifier.uri http://prints.iiap.res.in/handle/2248/7008
dc.description Restricted Access © Taylor & Francis http://dx.doi.org/10.1080/00268976.2014.996616 en_US
dc.description.abstract We present a study on the performance of our iterative triples correction for the coupled cluster singles and doubles excitations (CCSDT-1a+d) method for computation of potential energy surface (PES), spectroscopic constants, and vibrational spectrum for the ground state (X1Σ+) BeMg, where the ostensible inadequacy of the CCSD and CCSD(T) methods is quite expected.We compare our results with those obtained using state-of the-art multireference configuration interaction (MRCI) investigations reported earlier by Kerkines and Nicolaides. Our estimated dissociation energy (417.37 cm−1), equilibrium distance (3.285 A˚), and vibrational frequency (82.32 cm−1) are in good agreement with recent results of advanced MRCI calculations for X1Σ+ BeMg PES, which exhibits a shallow well of 469.4 cm−1 with a minimum at 3.241 A˚ and a harmonic vibrational frequency of 85.7 cm−1. Very weakly bound nature of X1Σ+ BeMg is clearly reflected from these values. In accord with MRCI studies, a comparison of BeMg with iso-valence weakly bound ground-state species, Be2 and Mg2, suggests that its characteristics do not exhibit any resemblance to Be2 rather, it shows a close kinship to Mg2. The agreement of our derived vibrational levels with those obtained via the high-level MRCI calculations is very encouraging reflecting the potential of the suitably modified single-reference coupled cluster (SRCC) method, CCSDT-1a+d as a tool for the study of multireference van der Waals systems. en_US
dc.language.iso en en_US
dc.publisher Taylor & Francis en_US
dc.subject Potential energy surface en_US
dc.subject Spectroscopic parameters en_US
dc.subject Vibrational energy levels en_US
dc.subject Single-reference coupled cluster en_US
dc.subject BeMg en_US
dc.title Profiling the binding motif between Be and Mg in the ground state via a single-reference coupled cluster method en_US
dc.type Article en_US


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