### Abstract

The effects of nonadditive forces on Ar_{n}-HF van der Waals clusters are investigated for n = 2, 3, 4, and 12. The pair potentials operating in these systems are accurately known. Earlier models of nonadditive forces in Ar_{2}-HF, including nonadditive dispersion, induction, and overlap distortion, are generalized to handle clusters of arbitrary size. Calculations of vibrational frequency shifts (redshifts) are then performed and compared with experiment. The geometries of the clusters are first optimized by simulated annealing; the Ar_{n} cage is then held fixed, and the resulting five-dimensional Schrödinger equation is solved for the hindered rotational and translational motion of the HF molecule in the field of the Ar atoms. The nonadditive potentials are found to account remarkably well for the observed frequency shifts.

Original language | English (US) |
---|---|

Pages (from-to) | 8378-8383 |

Number of pages | 6 |

Journal | Journal of Chemical Physics |

Volume | 111 |

Issue number | 18 |

State | Published - Nov 8 1999 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

*111*(18), 8378-8383.

**Nonadditive intermolecular forces in Arn-HF van der Waals clusters : Effects on the HF vibrational frequency shift.** / Hutson, Jeremy M.; Liu, Suyan; Moskowitz, Jules W.; Bacic, Zlatko.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 111, no. 18, pp. 8378-8383.

}

TY - JOUR

T1 - Nonadditive intermolecular forces in Arn-HF van der Waals clusters

T2 - Effects on the HF vibrational frequency shift

AU - Hutson, Jeremy M.

AU - Liu, Suyan

AU - Moskowitz, Jules W.

AU - Bacic, Zlatko

PY - 1999/11/8

Y1 - 1999/11/8

N2 - The effects of nonadditive forces on Arn-HF van der Waals clusters are investigated for n = 2, 3, 4, and 12. The pair potentials operating in these systems are accurately known. Earlier models of nonadditive forces in Ar2-HF, including nonadditive dispersion, induction, and overlap distortion, are generalized to handle clusters of arbitrary size. Calculations of vibrational frequency shifts (redshifts) are then performed and compared with experiment. The geometries of the clusters are first optimized by simulated annealing; the Arn cage is then held fixed, and the resulting five-dimensional Schrödinger equation is solved for the hindered rotational and translational motion of the HF molecule in the field of the Ar atoms. The nonadditive potentials are found to account remarkably well for the observed frequency shifts.

AB - The effects of nonadditive forces on Arn-HF van der Waals clusters are investigated for n = 2, 3, 4, and 12. The pair potentials operating in these systems are accurately known. Earlier models of nonadditive forces in Ar2-HF, including nonadditive dispersion, induction, and overlap distortion, are generalized to handle clusters of arbitrary size. Calculations of vibrational frequency shifts (redshifts) are then performed and compared with experiment. The geometries of the clusters are first optimized by simulated annealing; the Arn cage is then held fixed, and the resulting five-dimensional Schrödinger equation is solved for the hindered rotational and translational motion of the HF molecule in the field of the Ar atoms. The nonadditive potentials are found to account remarkably well for the observed frequency shifts.

UR - http://www.scopus.com/inward/record.url?scp=0001065094&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001065094&partnerID=8YFLogxK

M3 - Article

VL - 111

SP - 8378

EP - 8383

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 18

ER -