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 E.

N1 - Funding Information:
ZB is grateful to the National Science Foundation for partial support of this research, through the Grant CHE-9312312. JWM and KES thank the NSF for the Grant CHE-9407309.

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.

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U2 - 10.1016/S0009-2614(96)00124-8

DO - 10.1016/S0009-2614(96)00124-8

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 -