### Abstract

Rigid-body diffusion quantum Monte Carlo (DQMC) calculations of the intermolecular vibrational ground states of Ar_{n}HF clusters with n = 1-4, for HF v = 0 and v = I, are reported. The intermolecular degrees of freedom of the clusters are treated in full dimensionality, and the best available pairwise additive potential surfaces are used. The calculations yield intermolecular ground state energies, probability distributions of intermolecular coordinates and HF vibrational red-shifts. The vibrationally averaged cluster structures are consistent with experimental geometries. Small but systematic differences between the pairwise additive DQMC red-shifts and experimental values for the n = 2-4 clusters are indicative of the need for the inclusion of nonadditive interactions.

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

Pages (from-to) | 23-32 |

Number of pages | 10 |

Journal | Chemical Physics Letters |

Volume | 252 |

Issue number | 1-2 |

State | Published - Apr 5 1996 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics

### Cite this

_{n}HF (n = 1-4) van der Waals clusters: A quantum Monte Carlo study of ground state energies, structures and HF vibrational frequency shifts.

*Chemical Physics Letters*,

*252*(1-2), 23-32.

**Ar _{n}HF (n = 1-4) van der Waals clusters : A quantum Monte Carlo study of ground state energies, structures and HF vibrational frequency shifts.** / Niyaz, Parhat; Bačić, Zlatko; Moskowitz, Jules W.; Schmidt, Kevin.

Research output: Contribution to journal › Article

_{n}HF (n = 1-4) van der Waals clusters: A quantum Monte Carlo study of ground state energies, structures and HF vibrational frequency shifts',

*Chemical Physics Letters*, vol. 252, no. 1-2, pp. 23-32.

_{n}HF (n = 1-4) van der Waals clusters: A quantum Monte Carlo study of ground state energies, structures and HF vibrational frequency shifts. Chemical Physics Letters. 1996 Apr 5;252(1-2):23-32.

}

TY - JOUR

T1 - ArnHF (n = 1-4) van der Waals clusters

T2 - A quantum Monte Carlo study of ground state energies, structures and HF vibrational frequency shifts

AU - Niyaz, Parhat

AU - Bačić, Zlatko

AU - Moskowitz, Jules W.

AU - Schmidt, Kevin

PY - 1996/4/5

Y1 - 1996/4/5

N2 - Rigid-body diffusion quantum Monte Carlo (DQMC) calculations of the intermolecular vibrational ground states of ArnHF clusters with n = 1-4, for HF v = 0 and v = I, are reported. The intermolecular degrees of freedom of the clusters are treated in full dimensionality, and the best available pairwise additive potential surfaces are used. The calculations yield intermolecular ground state energies, probability distributions of intermolecular coordinates and HF vibrational red-shifts. The vibrationally averaged cluster structures are consistent with experimental geometries. Small but systematic differences between the pairwise additive DQMC red-shifts and experimental values for the n = 2-4 clusters are indicative of the need for the inclusion of nonadditive interactions.

AB - Rigid-body diffusion quantum Monte Carlo (DQMC) calculations of the intermolecular vibrational ground states of ArnHF clusters with n = 1-4, for HF v = 0 and v = I, are reported. The intermolecular degrees of freedom of the clusters are treated in full dimensionality, and the best available pairwise additive potential surfaces are used. The calculations yield intermolecular ground state energies, probability distributions of intermolecular coordinates and HF vibrational red-shifts. The vibrationally averaged cluster structures are consistent with experimental geometries. Small but systematic differences between the pairwise additive DQMC red-shifts and experimental values for the n = 2-4 clusters are indicative of the need for the inclusion of nonadditive interactions.

UR - http://www.scopus.com/inward/record.url?scp=0030570038&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0030570038&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0030570038

VL - 252

SP - 23

EP - 32

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-2

ER -