### Abstract

An ab initio SCF method with a standard STO-3G basis set was used to study normal saturated hydrocarbons C_{2n+1}H_{4n+4} (n=0,1,2,3,...). The occupied and the virtual canonical orbitals were localized separately by Boys'procedure and the second-order correlation energy was calculated in the localized representation of the MBPT. In order to separate local and non-local effects the concept of "neighbourhood order" was introduced and the correlation energies were partitioned according to this. It was shown that: (1) by taking into account only the zero-, first- and second-order "neighbourhoods", more than 99% of the total second-order correlation energy could be recovered; (2) the contributions to the pair correlation energies were transferable to a good approximation; and (3) by increasing the system, the contributions of the most important pair correlation energies converged to definite values, depending only upon the position of the corresponding LMO in the molecule.

Original language | English |
---|---|

Pages (from-to) | 59-67 |

Number of pages | 9 |

Journal | Journal of Molecular Structure: THEOCHEM |

Volume | 170 |

Issue number | C |

DOIs | |

Publication status | Published - 1988 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Molecular Structure: THEOCHEM*,

*170*(C), 59-67. https://doi.org/10.1016/0166-1280(88)80048-4

**The study of normal saturated hydrocarbons in the localized representation of the MBPT.** / Kapuy, E.; Bartha, F.; Kozmutza, C.; Bogár, F.

Research output: Contribution to journal › Article

*Journal of Molecular Structure: THEOCHEM*, vol. 170, no. C, pp. 59-67. https://doi.org/10.1016/0166-1280(88)80048-4

}

TY - JOUR

T1 - The study of normal saturated hydrocarbons in the localized representation of the MBPT

AU - Kapuy, E.

AU - Bartha, F.

AU - Kozmutza, C.

AU - Bogár, F.

PY - 1988

Y1 - 1988

N2 - An ab initio SCF method with a standard STO-3G basis set was used to study normal saturated hydrocarbons C2n+1H4n+4 (n=0,1,2,3,...). The occupied and the virtual canonical orbitals were localized separately by Boys'procedure and the second-order correlation energy was calculated in the localized representation of the MBPT. In order to separate local and non-local effects the concept of "neighbourhood order" was introduced and the correlation energies were partitioned according to this. It was shown that: (1) by taking into account only the zero-, first- and second-order "neighbourhoods", more than 99% of the total second-order correlation energy could be recovered; (2) the contributions to the pair correlation energies were transferable to a good approximation; and (3) by increasing the system, the contributions of the most important pair correlation energies converged to definite values, depending only upon the position of the corresponding LMO in the molecule.

AB - An ab initio SCF method with a standard STO-3G basis set was used to study normal saturated hydrocarbons C2n+1H4n+4 (n=0,1,2,3,...). The occupied and the virtual canonical orbitals were localized separately by Boys'procedure and the second-order correlation energy was calculated in the localized representation of the MBPT. In order to separate local and non-local effects the concept of "neighbourhood order" was introduced and the correlation energies were partitioned according to this. It was shown that: (1) by taking into account only the zero-, first- and second-order "neighbourhoods", more than 99% of the total second-order correlation energy could be recovered; (2) the contributions to the pair correlation energies were transferable to a good approximation; and (3) by increasing the system, the contributions of the most important pair correlation energies converged to definite values, depending only upon the position of the corresponding LMO in the molecule.

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U2 - 10.1016/0166-1280(88)80048-4

DO - 10.1016/0166-1280(88)80048-4

M3 - Article

VL - 170

SP - 59

EP - 67

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

IS - C

ER -