DOI: 10.1063/1.480788. Tunneling splittings in water trimer by projector Monte Carlo

Tunneling splittings in water trimer by projector Monte Carlo

10.1063/1.480788

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We demonstrate the Monte Carlo calculation of multidimensional tunnel splittings in the water trimer without the use of explicit nodal approximations. The calculations are made for the three-dimensional torsional model of the nonbonded hydrogen atom motions. We employ the projection operator imaginary time spectral evolution (POITSE) method, which requires specification of a set of projector operators. The permutation symmetry leading to exchange tunneling is incorporated into these projectors directly. We analyze the optimal choice of the real space vibrational coordinates with a comparative study of local vs nonlocal symmetry-adapted nuclear coordinates. Extraction of the lowest four sets of tunneling states yields good agreement with available discrete variable representation calculations.

Bibliography

Blume, D., & Whaley, K. B. (2000). Tunneling splittings in water trimer by projector Monte Carlo. The Journal of Chemical Physics, 112(5), 2218â2226.

Authors 2

D. Blume (first)
K. B. Whaley (additional)

References 39 Referenced 21

10.1126/science.7539156 / Science (1995)
10.1063/1.472876 / J. Chem. Phys. (1996)
10.1063/1.478750 / J. Chem. Phys. (1999)
{'key': '2024020617252836200_r4'}
10.1016/0370-1573(91)90136-A / Phys. Rep. (1991)
{'key': '2024020617252836200_r6'}
10.1063/1.431514 / J. Chem. Phys. (1975)
10.1063/1.443766 / J. Chem. Phys. (1982)
10.1063/1.465195 / J. Chem. Phys. (1993)
10.1063/1.472648 / J. Chem. Phys. (1996)
10.1103/PhysRevB.60.4558 / Phys. Rev. B (1999)
10.1080/00268978600101841 / Mol. Phys. (1986)
10.1063/1.458943 / J. Chem. Phys. (1990)
10.1103/PhysRevE.55.3664 / Phys. Rev. E (1997)
10.1063/1.3392834 / J. Chem. Phys. (1997)
10.1016/S0378-4754(98)00098-6 / Math. Comput. Simul. (1998)
{'key': '2024020617252836200_r17', 'first-page': '5789', 'volume': '110', 'year': '1998', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1998)
10.1016/0009-2614(85)80108-1 / Chem. Phys. Lett. (1985)
10.1126/science.1411509 / Science (1992)
10.1021/ja00077a016 / J. Am. Chem. Soc. (1993)
10.1063/1.465991 / J. Chem. Phys. (1993)
10.1021/ja00087a042 / J. Am. Chem. Soc. (1994)
10.1063/1.468982 / J. Chem. Phys. (1995)
10.1016/0009-2614(95)00923-R / Chem. Phys. Lett. (1995)
10.1063/1.469818 / J. Chem. Phys. (1995)
10.1063/1.470701 / J. Chem. Phys. (1995)
10.1016/0009-2614(95)00342-2 / Chem. Phys. Lett. (1995)
10.1063/1.468891 / J. Chem. Phys. (1995)
10.1016/0009-2614(95)00343-3 / Chem. Phys. Lett. (1995)
10.1063/1.471976 / J. Chem. Phys. (1996)
10.1126/science.271.5245.59 / Science (1996)
10.1063/1.472660 / J. Chem. Phys. (1996)
10.1063/1.472661 / J. Phys. Chem. (1996)
10.1063/1.473681 / J. Chem. Phys. (1997)
10.1103/PhysRevLett.80.2578 / Phys. Rev. Lett. (1998)
10.1063/1.476866 / J. Chem. Phys. (1998)
{'key': '2024020617252836200_r37'}
{'key': '2024020617252836200_r38'}
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:38 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 5:18 p.m.)
Indexed	1 month, 2 weeks ago (July 16, 2025, 8:59 a.m.)
Issued	25 years, 7 months ago (Feb. 1, 2000)
Published	25 years, 7 months ago (Feb. 1, 2000)
Published Print	25 years, 7 months ago (Feb. 1, 2000)

Funders 0

None

BibTeX

@article{Blume_2000, title={Tunneling splittings in water trimer by projector Monte Carlo}, volume={112}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.480788}, DOI={10.1063/1.480788}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Blume, D. and Whaley, K. B.}, year={2000}, month=feb, pages={2218–2226} }

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