Ab initio study of Hg-Hg and E112-E112 van der Waals interactions. / Petrov, A. N.; Mosyagin, N. S.; Titov, A. V.; Zaitsevskii, A. V.; Rykova, E. A.
In: Physics of Atomic Nuclei, Vol. 72, No. 3, 03.2009, p. 396-400.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Ab initio study of Hg-Hg and E112-E112 van der Waals interactions
AU - Petrov, A. N.
AU - Mosyagin, N. S.
AU - Titov, A. V.
AU - Zaitsevskii, A. V.
AU - Rykova, E. A.
PY - 2009/3
Y1 - 2009/3
N2 - The ground electronic state of the eka-mercury dimer (E1122) was studied within the model of generalized relativistic effective core potentials. A combined procedure based on describing correlation effects by the scalar relativistic coupled-cluster method and on taking into account spin-dependent interactions by means of density-functional theory was used in the calculations. A high accuracy of this approach was confirmed by the results of similar calculations for the mercury dimer. It was found that the bond length is nearly 0.4 Å shorter in E1122 than in Hg2 and that the dissociation energy of the former is approximately twice as high as that of the latter dimer.
AB - The ground electronic state of the eka-mercury dimer (E1122) was studied within the model of generalized relativistic effective core potentials. A combined procedure based on describing correlation effects by the scalar relativistic coupled-cluster method and on taking into account spin-dependent interactions by means of density-functional theory was used in the calculations. A high accuracy of this approach was confirmed by the results of similar calculations for the mercury dimer. It was found that the bond length is nearly 0.4 Å shorter in E1122 than in Hg2 and that the dissociation energy of the former is approximately twice as high as that of the latter dimer.
UR - http://www.scopus.com/inward/record.url?scp=63449133538&partnerID=8YFLogxK
U2 - 10.1134/S1063778809030028
DO - 10.1134/S1063778809030028
M3 - Article
AN - SCOPUS:63449133538
VL - 72
SP - 396
EP - 400
JO - Physics of Atomic Nuclei
JF - Physics of Atomic Nuclei
SN - 1063-7788
IS - 3
ER -
ID: 11880025