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Paesani, Francesco; Viel, Alexandra; Fa, Gianturco; Kb, Whaley

doi:10.1103/physrevlett.90.073401

Cited by 116 publications

(97 citation statements)

References 20 publications

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“…It yields the energies of selected rotational states, where the selection is determined by the choice of a projector acting on the ground state. POITSE calculations [11] of rotational excitations of OCS-4 He N for N ≤ 20 show approximate agreement with ccQA results for N ≤ 5 and J = 1, with the ccQA results lying always somewhat lower than the POITSE results. This agreement with exact calculations indicates that the rigid coupling approximation underlying the ccQA approximation is good in this regime.…”

Section: Discussionsupporting

confidence: 64%

“…, 8. [6,7,8,9,10] New theoretical work for small OCS-4 He N complexes [11] show an interesting transition from semi-rigid rotation of the whole cluster for small N to partial decoupling of the 4 He motion and the OCS rotation for increasing N. As explained in detail in Ref. [11], this implies a transition from a molecular complex to quantum solvation.…”

Section: Introductionmentioning

confidence: 99%

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Comparison of rotational energies and rigidity of OCS–para-H2 and OCS–4He complexes

Zillich¹,

Whaley²

2003

Chemical Physics

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We analyze the nature of the rotational energy level structure of the OCS-He and OCS-H 2 complexes with a comparison of exact calculations to several different dynamical approximations. We compare with the clamped coordinate quasiadiabatic approximation that introduces an effective potential for each asymmetric rotor level, with an effective rotation Hamiltonian constructed from ground state averages of the inverse of the inertial matrix, and investigate the usefulness of the Eckart condition to decouple rotations and vibrations of these weakly bound complexes between linear OCS and 4 He or H 2 . Comparison with exact results allows an assessment of the accuracies of the different approximate methods and indicates which approaches are suitable for larger clusters of OCS with 4 He and with H 2 . We find the OCS-H 2 complex is considerably more rigid than the OCS-He complex, suggesting that semi-rigid models are useful for analysis of larger clusters of H 2 with OCS.

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Section: Discussionsupporting

confidence: 64%

Section: Introductionmentioning

confidence: 99%

Comparison of rotational energies and rigidity of OCS–para-H2 and OCS–4He complexes

Zillich¹,

Whaley²

2003

Chemical Physics

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“…6,7,8 The rotational spectrum of OCS@He N has been studied along these lines in Refs. [9,10]. Among the many different flavors of quantum Monte Carlo available in the literature, we adopt Reptation Quantum Monte Carlo 6,7 which we believe presents distinctive advantages in the present case and which will be briefly introduced in Sec.…”

Section: Introductionmentioning

confidence: 99%

Rotational dynamics of CO solvated in small He clusters: A quantum Monte Carlo study

Cazzato

Paolini

Moroni

et al. 2004

The Journal of Chemical Physics

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The rotational dynamics of CO single molecules solvated in small He clusters (CO@HeN ) has been studied using Reptation Quantum Monte Carlo for cluster sizes up to N = 30. Our results are in good agreement with the roto-vibrational features of the infrared spectrum recently determined for this system, and provide a deep insight into the relation between the structure of the cluster and its dynamics. Simulations for large N also provide a prediction of the effective moment of inertia of CO in the He nano-droplet regime, which has not been measured so far.

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“…Then, the molecular rotation in the helium-4 clusters at the ground-state was studied by the QMC techniques. [20][21][22][23][24] For finite temperature calculations corresponding to the experimental condition, we developed a path integral hybrid Monte Carlo ͑PIHMC͒ method to handle the molecular rotation quantum mechanically, and reported preliminary results on the OCS molecule in a helium-4 cluster. 25 Independently, Zillich et al 26 and Blinov and Roy 27 extended the PIMC technique to rotating molecules in superfluids.…”

Section: Introductionmentioning

confidence: 99%

Rotational fluctuation of molecules in quantum clusters. I. Path integral hybrid Monte Carlo algorithm

Miura

2007

The Journal of Chemical Physics

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In this paper, we present a path integral hybrid Monte Carlo ͑PIHMC͒ method for rotating molecules in quantum fluids. This is an extension of our PIHMC for correlated Bose fluids ͓S. Miura and J. Tanaka, J. Chem. Phys. 120, 2160 ͑2004͔͒ to handle the molecular rotation quantum mechanically. A novel technique referred to be an effective potential of quantum rotation is introduced to incorporate the rotational degree of freedom in the path integral molecular dynamics or hybrid Monte Carlo algorithm. For a permutation move to satisfy Bose statistics, we devise a multilevel Metropolis method combined with a configurational-bias technique for efficiently sampling the permutation and the associated atomic coordinates. Then, we have applied the PIHMC to a helium-4 cluster doped with a carbonyl sulfide molecule. The effects of the quantum rotation on the solvation structure and energetics were examined. Translational and rotational fluctuations of the dopant in the superfluid cluster were also analyzed.

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Transition from Molecular Complex to Quantum Solvation inHeN4OCS

Cited by 116 publications

References 20 publications

Comparison of rotational energies and rigidity of OCS–para-H2 and OCS–4He complexes

Comparison of rotational energies and rigidity of OCS–para-H2 and OCS–4He complexes

Rotational dynamics of CO solvated in small He clusters: A quantum Monte Carlo study

Rotational fluctuation of molecules in quantum clusters. I. Path integral hybrid Monte Carlo algorithm

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