TY - JOUR
T1 - Accurate modeling of intermolecular forces
T2 - a systematic Møller-Plesset study of the argon dimer using correlation consistent basis sets
AU - Woon, David E.
N1 - Funding Information:
’ This research was supported by the Northwest College and University Association for Science (Washington State University) under Grant DE-FG06-89ER-75522 with the US Department of Energy. s’ See also ref. [ 5] for details on sets for hydrogen and boron through neon.
Funding Information:
The author wishes to acknowledge the support of the Division of Chemical Sciences in the Office of Basic Energy Sciences of the US Department of Energy under Contract No. DE-AC0676RL0 1830 with Battelle Memorial Institute. Some computer resources were provided by the Division of Chemical Sciences and by the Scientific Computing Staff, Office of Energy Research, at the National Energy Research Supercomputer Center (Livermore, California). The author also wishes to thank H.-J. Werner for providing a version of MOLPRO which includes the MP4 code, as well as S.S. Xantheas, K.A. Peter-son, D. Feller and T.H. Dunning Jr. for helpful discussions and pre-publication review of the manuscript.
PY - 1993/3/12
Y1 - 1993/3/12
N2 - The argon dimer potential energy curve has been investigated using Møller-Plesset perturbation theory through fourth-order (MP4) and the recently developed augmented correlation consistent basis sets for argon. The interaction energy has been determined using the supermolecule approach; trends in both uncorrected and counterpoise-corrected values are examined. The best corrected values attained for the well depth and equilibrium separation are, respectively, 0.42 mEh and 7.17 a0, which are in very good agreement with the empirical values of 0.45 mEh and 7.10 a0. Moreover, the regularity of the trends for the four basis sets used allows estimates of the complete basis set MP4 values, 0.45 mEh and 7.13 a0.
AB - The argon dimer potential energy curve has been investigated using Møller-Plesset perturbation theory through fourth-order (MP4) and the recently developed augmented correlation consistent basis sets for argon. The interaction energy has been determined using the supermolecule approach; trends in both uncorrected and counterpoise-corrected values are examined. The best corrected values attained for the well depth and equilibrium separation are, respectively, 0.42 mEh and 7.17 a0, which are in very good agreement with the empirical values of 0.45 mEh and 7.10 a0. Moreover, the regularity of the trends for the four basis sets used allows estimates of the complete basis set MP4 values, 0.45 mEh and 7.13 a0.
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U2 - 10.1016/0009-2614(93)85601-J
DO - 10.1016/0009-2614(93)85601-J
M3 - Article
AN - SCOPUS:0003083256
VL - 204
SP - 29
EP - 35
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -