# Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer

Title | Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer |

Publication Type | Journal Article |

Year of Publication | 2008 |

Authors | Bytautas L, Ruedenberg K |

Journal Title | Journal of Chemical Physics |

Volume | 128 |

Pages | 214308 |

Date Published | 06 |

Type of Article | Article |

ISBN Number | 0021-9606 |

Accession Number | ISI:000256527500016 |

Keywords | ACCURATE CALCULATION, BENCHMARK CALCULATIONS, DIMER, electronic-structure, HELIUM, intermolecular interactions, MOLECULAR, monte-carlo simulations, RARE-GAS DIMERS, SET SUPERPOSITION ERROR, THERMOPHYSICAL PROPERTIES, wave-functions |

Abstract | A close approximation to the empirical potential energy curve of the neon dimer is obtained by coupled-cluster singles plus doubles plus noniterative triples calculations by using nonaugmented correlation-consistent basis sets without counterpoise corrections and complementing them by three-term extrapolations to the complete basis set limit. The potential energy is resolved into a self-consistent-field Hartree-Fock contribution and a correlation contribution. The latter is shown to decay in the long-range region in accordance with the empirical dispersion expansion. (c) 2008 American Institute of Physics. |

DOI | 10.1063/1.2927302 |

Alternate Journal | J. Chem. Phys. |