Premium
Helium‐fullerene pair interactions: An ab initio study by perturbation theory and coupled cluster methods
Author(s) -
Varandas A. J. C.
Publication year - 2011
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/qua.22749
Subject(s) - coupled cluster , perturbation theory (quantum mechanics) , ab initio , basis set , van der waals force , møller–plesset perturbation theory , chemistry , a priori and a posteriori , cluster (spacecraft) , electronic correlation , quantum , quantum mechanics , computational chemistry , atomic physics , physics , electron , density functional theory , molecule , philosophy , epistemology , computer science , programming language
Cuts of the interaction potentials between He and C N ( N = 20, 36), calculated and extrapolated to the one‐electron complete basis set limit with Møller–Plesset perturbation theory, have been utilized to obtain extrapolated curves with coupled cluster singles and doubles theory. Calculations are also reported for HeC 60 at the Møller–Plesset level with the cc‐pV D Z basis set, and an a priori relationship suggested that relates the well depth of such dimers to the number of C atoms. The predicted van der Waals attributes conform with empirical data, which can be rationalized as a manifestation of the Born–Oppenheimer approximation. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011