### Abstract

Large scale coupled-cluster benchmark calculations have been carried out to determine the barrier height of the F+ H2 reaction as accurately as possible. The best estimates for the barrier height of the linear and bent transition states amount to 2.16 and 1.63 kcalmol, respectively. These values include corrections for core correlation, scalar-relativistic effects, spin-orbit effects, as well as the diagonal Born-Oppenheimer correction. The CCSD(T) basis-set limits are estimated using extrapolation techniques with augmented quintuple and sextuple-zeta basis sets, and remaining N -electron errors are determined using coupled-cluster singles, doubles, triples, quadruples calculations with up to augmented quintuple-zeta basis sets. The remaining uncertainty is estimated to be less than 0.1 kcalmol. The coupled-cluster results are used to calibrate multireference configuration-interaction calculations with empirical scaling of the correlation energy.

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

Article number | 034305 |

Journal | The Journal of Chemical Physics |

Volume | 128 |

Issue number | 3 |

DOIs | |

Publication status | Published - 2008 |

### Fingerprint

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

_{2}reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations.

*The Journal of Chemical Physics*,

*128*(3), [034305]. https://doi.org/10.1063/1.2822905

**The barrier height of the F+H _{2} reaction revisited : Coupled-cluster and multireference configuration-interaction benchmark calculations.** / Werner, Hans Joachim; Kállay, M.; Gauss, Jürgen.

Research output: Contribution to journal › Article

_{2}reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations',

*The Journal of Chemical Physics*, vol. 128, no. 3, 034305. https://doi.org/10.1063/1.2822905

}

TY - JOUR

T1 - The barrier height of the F+H2 reaction revisited

T2 - Coupled-cluster and multireference configuration-interaction benchmark calculations

AU - Werner, Hans Joachim

AU - Kállay, M.

AU - Gauss, Jürgen

PY - 2008

Y1 - 2008

N2 - Large scale coupled-cluster benchmark calculations have been carried out to determine the barrier height of the F+ H2 reaction as accurately as possible. The best estimates for the barrier height of the linear and bent transition states amount to 2.16 and 1.63 kcalmol, respectively. These values include corrections for core correlation, scalar-relativistic effects, spin-orbit effects, as well as the diagonal Born-Oppenheimer correction. The CCSD(T) basis-set limits are estimated using extrapolation techniques with augmented quintuple and sextuple-zeta basis sets, and remaining N -electron errors are determined using coupled-cluster singles, doubles, triples, quadruples calculations with up to augmented quintuple-zeta basis sets. The remaining uncertainty is estimated to be less than 0.1 kcalmol. The coupled-cluster results are used to calibrate multireference configuration-interaction calculations with empirical scaling of the correlation energy.

AB - Large scale coupled-cluster benchmark calculations have been carried out to determine the barrier height of the F+ H2 reaction as accurately as possible. The best estimates for the barrier height of the linear and bent transition states amount to 2.16 and 1.63 kcalmol, respectively. These values include corrections for core correlation, scalar-relativistic effects, spin-orbit effects, as well as the diagonal Born-Oppenheimer correction. The CCSD(T) basis-set limits are estimated using extrapolation techniques with augmented quintuple and sextuple-zeta basis sets, and remaining N -electron errors are determined using coupled-cluster singles, doubles, triples, quadruples calculations with up to augmented quintuple-zeta basis sets. The remaining uncertainty is estimated to be less than 0.1 kcalmol. The coupled-cluster results are used to calibrate multireference configuration-interaction calculations with empirical scaling of the correlation energy.

UR - http://www.scopus.com/inward/record.url?scp=38349088622&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=38349088622&partnerID=8YFLogxK

U2 - 10.1063/1.2822905

DO - 10.1063/1.2822905

M3 - Article

C2 - 18205496

AN - SCOPUS:38349088622

VL - 128

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 3

M1 - 034305

ER -