Erratum: “Bimolecular reaction rates from ring polymer molecular dynamics” [
J. Chem. Phys. 130, 174713 (2009)
]

Collepardo-Guevara, Rosana; Suleimanov, Yury V.; Manolopoulos, David E.

doi:doi:10.1063/1.3464477

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Journal of Chemical Physics / Volume 133 / Issue 4 / LETTERS TO THE EDITOR / Errata

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J. Chem. Phys. 133, 049902 (2010); doi:10.1063/1.3464477 (2 pages)

Erratum: “Bimolecular reaction rates from ring polymer molecular dynamics” [ J. Chem. Phys. 130, 174713 (2009) ]

Rosana Collepardo-Guevara, Yury V. Suleimanov, and David E. Manolopoulos

Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, United Kingdom

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(Received 18 June 2010; accepted 20 June 2010; published online 30 July 2010)

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Publisher's Note: “Bimolecular reaction rates from ring polymer molecular dynamics” [J. Chem. Phys. 130, 174713 (2009)]
Rosana Collepardo-Guevara et al.
J. Chem. Phys. 130, 219901 (2009)JCPSA6000130000021219901000001
Bimolecular reaction rates from ring polymer molecular dynamics
Rosana Collepardo-Guevara et al.
J. Chem. Phys. 130, 174713 (2009)JCPSA6000130000017174713000001

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Keywords

molecular dynamics method

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99.10.Cd

Errata

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R. Collepardo-Guevara, Y. V. Suleimanov, and D. E. Manolopoulos, J. Chem. Phys. 130, 174713 (2009)JCPSA6000130000017174713000001. [MEDLINE]
I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 122, 084106 (2005)JCPSA6000122000008084106000001.
I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 123, 034102 (2005)JCPSA6000123000003034102000001.
R. Collepardo-Guevara, I. R. Craig, and D. E. Manolopoulos, J. Chem. Phys. 128, 144502 (2008)JCPSA6000128000014144502000001. [MEDLINE]
J. O. Richardson and S. C. Althorpe, J. Chem. Phys. 131, 214106 (2009)JCPSA6000131000021214106000001. [MEDLINE]

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Figures (1) Tables (3)

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Classical (dashed) and RPMD (solid) transmission coefficients for the F+H₂ reaction at 1000 and 300 K.

FIG.8 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

Tables

Table III. Low temperature rate coefficients for the distinguishable atom H+H₂ reaction in cm³ molecule⁻¹ s⁻¹. k^QTST is the QTST rate, k^RPMD is the full RPMD rate, and k^QM is the quantum mechanical rate obtained from the ABC program. The numbers in parentheses denote powers of ten. Each error column gives the percentage error of the rate in the preceding column with respect to k^QM.

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Table IV. Low temperature rate coefficients for the Cl+HCl reaction in cm³ molecule⁻¹ s⁻¹. All three rates (k^QTST, k^RPMD, and k^QM) include the multisurface correction factor in Eq. (85) of Ref. 1.

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Table V. Low temperature rate coefficients for the distinguishable atom F+H₂ reaction in cm³ molecule⁻¹ s⁻¹. All three rates (k^QTST, k^RPMD, and k^QM) include the multisurface correction factor in Eq. (85) of Ref. 1.

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