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Quantum Monte Carlo calculations of the dissociation energies of three-electron hemibonded radical cationic dimers

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Quantum Monte Carlo calculations of the dissociation energies of three-electron hemibonded radical cationic dimers. / Gurtubay, I. G.; Drummond, Neil; Towler, M. D. et al.
In: Journal of Chemical Physics, Vol. 124, No. 2, 024318, 2006.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

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APA

Gurtubay, I. G., Drummond, N., Towler, M. D., & Needs, R. J. (2006). Quantum Monte Carlo calculations of the dissociation energies of three-electron hemibonded radical cationic dimers. Journal of Chemical Physics, 124(2), Article 024318. https://doi.org/10.1063/1.2150818

Vancouver

Gurtubay IG, Drummond N, Towler MD, Needs RJ. Quantum Monte Carlo calculations of the dissociation energies of three-electron hemibonded radical cationic dimers. Journal of Chemical Physics. 2006;124(2):024318. doi: 10.1063/1.2150818

Author

Gurtubay, I. G. ; Drummond, Neil ; Towler, M. D. et al. / Quantum Monte Carlo calculations of the dissociation energies of three-electron hemibonded radical cationic dimers. In: Journal of Chemical Physics. 2006 ; Vol. 124, No. 2.

Bibtex

@article{787a4f48a56844d49ae0767ee7b88d21,
title = "Quantum Monte Carlo calculations of the dissociation energies of three-electron hemibonded radical cationic dimers",
abstract = "We report variational and diffusion quantum Monte Carlo (VMC and DMC) calculations of the dissociation energies of the three-electron hemibonded radical cationic dimers of He, NH3, H2O, HF, and Ne. These systems are particularly difficult for standard density-functional methods such as the local-density approximation and the generalized gradient approximation. We have performed both all-electron (AE) and pseudopotential (PP) calculations using Slater-Jastrow wave functions with Hartree-Fock single-particle orbitals. Our results are in good agreement with coupled-cluster CCSD(T) calculations. We have also studied the relative stability of the hemibonded and hydrogen-bonded water radical dimer isomers. Our calculations indicate that the latter isomer is more stable, in agreement with post-Hartree-Fock methods. The excellent agreement between our AE and PP results demonstrates the high quality of the PPs used within our VMC and DMC calculations.",
author = "Gurtubay, {I. G.} and Neil Drummond and Towler, {M. D.} and Needs, {R. J.}",
year = "2006",
doi = "10.1063/1.2150818",
language = "English",
volume = "124",
journal = "Journal of Chemical Physics",
issn = "1089-7690",
publisher = "AMER INST PHYSICS",
number = "2",

}

RIS

TY - JOUR

T1 - Quantum Monte Carlo calculations of the dissociation energies of three-electron hemibonded radical cationic dimers

AU - Gurtubay, I. G.

AU - Drummond, Neil

AU - Towler, M. D.

AU - Needs, R. J.

PY - 2006

Y1 - 2006

N2 - We report variational and diffusion quantum Monte Carlo (VMC and DMC) calculations of the dissociation energies of the three-electron hemibonded radical cationic dimers of He, NH3, H2O, HF, and Ne. These systems are particularly difficult for standard density-functional methods such as the local-density approximation and the generalized gradient approximation. We have performed both all-electron (AE) and pseudopotential (PP) calculations using Slater-Jastrow wave functions with Hartree-Fock single-particle orbitals. Our results are in good agreement with coupled-cluster CCSD(T) calculations. We have also studied the relative stability of the hemibonded and hydrogen-bonded water radical dimer isomers. Our calculations indicate that the latter isomer is more stable, in agreement with post-Hartree-Fock methods. The excellent agreement between our AE and PP results demonstrates the high quality of the PPs used within our VMC and DMC calculations.

AB - We report variational and diffusion quantum Monte Carlo (VMC and DMC) calculations of the dissociation energies of the three-electron hemibonded radical cationic dimers of He, NH3, H2O, HF, and Ne. These systems are particularly difficult for standard density-functional methods such as the local-density approximation and the generalized gradient approximation. We have performed both all-electron (AE) and pseudopotential (PP) calculations using Slater-Jastrow wave functions with Hartree-Fock single-particle orbitals. Our results are in good agreement with coupled-cluster CCSD(T) calculations. We have also studied the relative stability of the hemibonded and hydrogen-bonded water radical dimer isomers. Our calculations indicate that the latter isomer is more stable, in agreement with post-Hartree-Fock methods. The excellent agreement between our AE and PP results demonstrates the high quality of the PPs used within our VMC and DMC calculations.

U2 - 10.1063/1.2150818

DO - 10.1063/1.2150818

M3 - Journal article

VL - 124

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 1089-7690

IS - 2

M1 - 024318

ER -