### Abstract

The MP2 intermolecular interaction energies of the title complexes were calculated with the Dunning's correlation consistent basis sets (cc-pVXZ, X=D, T, Q, and 5) and the interaction energies at the basis set limit were estimated. The second-order Møller-Plesset (MP2) interaction energies greatly depend on the basis sets used, while the Hartree-Fock (HF) energies do not. Small basis sets considerably underestimate the attractive interaction. The coupled cluster single double triple [CCSD(T)] interaction energies are close to the MP2 ones. The expected CCSD(T) interaction energies of the H_{2}O-MeOH, H_{2}O-Me_{2}O, H_{2}O-H_{2}CO, MeOH-MeOH, and HCOOH-HCOOH complexes at the basis set limit are -4.90, -5.51, -5.17, -5.45, and -13.93 kcal/mol, respectively, while the HF/cc-pV5Z energies are -3.15, -2.58, -3.60, -2.69, and -11.29 kcal/ mol, respectively. The HF calculations greatly underestimate the attractive energies and fail to predict the order of the bonding energies in these complexes. These results show that a large basis set and the consideration of an appropriate electron correlation correction are essential to study interactions of hydrogen bonding complexes by ab initio molecular orbital calculation.

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

Pages (from-to) | 11906-11910 |

Number of pages | 5 |

Journal | Journal of Chemical Physics |

Volume | 110 |

Issue number | 24 |

Publication status | Published - 1999 Jun 22 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

_{2}O-MeOH, H

_{2}O-Me

_{2}O, H

_{2}O-H

_{2}CO, MeOH-MeOH, and HCOOH-HCOOH complexes.

*Journal of Chemical Physics*,

*110*(24), 11906-11910.

**Effects of basis set and electron correlation on the calculated interaction energies of hydrogen bonding complexes : MP2/cc-pV5Z calculations of H _{2}O-MeOH, H_{2}O-Me_{2}O, H_{2}O-H_{2}CO, MeOH-MeOH, and HCOOH-HCOOH complexes.** / Tsuzuki, Seiji; Uchimaru, Tadafumi; Matsumura, Kazunari; Mikami, Masuhiro; Tanabe, Kazutoshi.

Research output: Contribution to journal › Article

_{2}O-MeOH, H

_{2}O-Me

_{2}O, H

_{2}O-H

_{2}CO, MeOH-MeOH, and HCOOH-HCOOH complexes',

*Journal of Chemical Physics*, vol. 110, no. 24, pp. 11906-11910.

_{2}O-MeOH, H

_{2}O-Me

_{2}O, H

_{2}O-H

_{2}CO, MeOH-MeOH, and HCOOH-HCOOH complexes. Journal of Chemical Physics. 1999 Jun 22;110(24):11906-11910.

}

TY - JOUR

T1 - Effects of basis set and electron correlation on the calculated interaction energies of hydrogen bonding complexes

T2 - MP2/cc-pV5Z calculations of H2O-MeOH, H2O-Me2O, H2O-H2CO, MeOH-MeOH, and HCOOH-HCOOH complexes

AU - Tsuzuki, Seiji

AU - Uchimaru, Tadafumi

AU - Matsumura, Kazunari

AU - Mikami, Masuhiro

AU - Tanabe, Kazutoshi

PY - 1999/6/22

Y1 - 1999/6/22

N2 - The MP2 intermolecular interaction energies of the title complexes were calculated with the Dunning's correlation consistent basis sets (cc-pVXZ, X=D, T, Q, and 5) and the interaction energies at the basis set limit were estimated. The second-order Møller-Plesset (MP2) interaction energies greatly depend on the basis sets used, while the Hartree-Fock (HF) energies do not. Small basis sets considerably underestimate the attractive interaction. The coupled cluster single double triple [CCSD(T)] interaction energies are close to the MP2 ones. The expected CCSD(T) interaction energies of the H2O-MeOH, H2O-Me2O, H2O-H2CO, MeOH-MeOH, and HCOOH-HCOOH complexes at the basis set limit are -4.90, -5.51, -5.17, -5.45, and -13.93 kcal/mol, respectively, while the HF/cc-pV5Z energies are -3.15, -2.58, -3.60, -2.69, and -11.29 kcal/ mol, respectively. The HF calculations greatly underestimate the attractive energies and fail to predict the order of the bonding energies in these complexes. These results show that a large basis set and the consideration of an appropriate electron correlation correction are essential to study interactions of hydrogen bonding complexes by ab initio molecular orbital calculation.

AB - The MP2 intermolecular interaction energies of the title complexes were calculated with the Dunning's correlation consistent basis sets (cc-pVXZ, X=D, T, Q, and 5) and the interaction energies at the basis set limit were estimated. The second-order Møller-Plesset (MP2) interaction energies greatly depend on the basis sets used, while the Hartree-Fock (HF) energies do not. Small basis sets considerably underestimate the attractive interaction. The coupled cluster single double triple [CCSD(T)] interaction energies are close to the MP2 ones. The expected CCSD(T) interaction energies of the H2O-MeOH, H2O-Me2O, H2O-H2CO, MeOH-MeOH, and HCOOH-HCOOH complexes at the basis set limit are -4.90, -5.51, -5.17, -5.45, and -13.93 kcal/mol, respectively, while the HF/cc-pV5Z energies are -3.15, -2.58, -3.60, -2.69, and -11.29 kcal/ mol, respectively. The HF calculations greatly underestimate the attractive energies and fail to predict the order of the bonding energies in these complexes. These results show that a large basis set and the consideration of an appropriate electron correlation correction are essential to study interactions of hydrogen bonding complexes by ab initio molecular orbital calculation.

UR - http://www.scopus.com/inward/record.url?scp=0000561334&partnerID=8YFLogxK

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M3 - Article

VL - 110

SP - 11906

EP - 11910

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

ER -