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An ab initio Study of Intermolecular Potential for Ne—HBr Complex
Author(s) -
Zhang Yu,
Shi HongYun
Publication year - 2002
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20020200806
Subject(s) - chemistry , coupled cluster , van der waals force , basis set , intermolecular force , excitation , perturbation theory (quantum mechanics) , ab initio , atomic physics , atom (system on chip) , ab initio quantum chemistry methods , bond length , ground state , potential energy surface , van der waals molecule , molecule , computational chemistry , density functional theory , quantum mechanics , physics , organic chemistry , computer science , embedded system
The potential energy surface of the ground state of the Ne—HBr complex has been calculated at several levels of theory, including the single and double excitation coupled‐cluster method with noniterative perturbation treatment of triple excitation CCSD(T). Calculations have been performed using the augmented correlation‐consistent polarized quadruple zeta basis set (aug‐cc‐pVQZ). Using the complete basis set (CBS), the global minimum with a well depth of approximate 70.516 cm −1 has been found for the linear Ne—Br—H structure (θ = 180.0°) with the distance between the Ne atom and the center of mass of the HF molecule equals (0.351 nm). In addition to the global minimum, there is a secondary minimum at R m = 0.410 nm and θ=0° (a well depth of 57.898 cm −1 ). At last, the effects of the basis sets, H—Br bond length and theoretical methods on the intermolecular potential calculations of such weakly bound van der Waals complexes were discussed.