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Two‐component calculations of spin–orbit effects for a van der Waals molecule Rn 2
Author(s) -
Han YoungKyu,
Bae Cheolbeom,
Lee Yoon Sup
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)72:2<139::aid-qua6>3.0.co;2-t
Subject(s) - van der waals force , physics , perturbation theory (quantum mechanics) , spin–orbit interaction , perturbation (astronomy) , spin (aerodynamics) , component (thermodynamics) , orbit (dynamics) , basis (linear algebra) , atomic physics , molecule , chemistry , quantum mechanics , thermodynamics , mathematics , geometry , engineering , aerospace engineering
Electronic structures of the weakly bound Rn 2 were calculated by the two‐component Møller–Plesset second‐order perturbation and coupled‐cluster methods with relativistic effective core potentials including spin–orbit operators. The calculated spin–orbit effects are small, but depend strongly on the size of basis sets and the amount of electron correlations. Magnitudes of spin–orbit effects on D e (0.7–3.0 meV) and R e (−0.4∼−2.2 Å) of Rn 2 are comparable to previously reported values based on configuration interaction calculations. A two‐component approach seems to be a promising tool to investigate spin–orbit effects for the weak‐bonded systems containing heavy elements. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 139–143, 1999