Variational transition state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H + C2H4 →C2H5

J. Villà; J.C. Corchado; A. González-Lafont; J.M. Lluch; D.G. Truhlar

doi:10.1021/jp990970c

Variational transition state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H + C2H4 →C2H5

J. Villà, J.C. Corchado, A. González-Lafont, J.M. Lluch, D.G. Truhlar

Research output: Contribution to journal › Article › Research

Original language	English
Pages (from-to)	5061-5074
Journal	J. phys. chem., A Mol. spectrosc. kinet. environ. gen. theory
Volume	103
Issue number	26
DOIs	https://doi.org/10.1021/jp990970c
Publication status	Published - 1 Jan 1999

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10.1021/jp990970c

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Villà, J., Corchado, J. C., González-Lafont, A., Lluch, J. M., & Truhlar, D. G. (1999). Variational transition state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H + C2H4 →C2H5. J. phys. chem., A Mol. spectrosc. kinet. environ. gen. theory, 103(26), 5061-5074. https://doi.org/10.1021/jp990970c

Villà, J. ; Corchado, J.C. ; González-Lafont, A. et al. / Variational transition state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H + C2H4 →C2H5. In: J. phys. chem., A Mol. spectrosc. kinet. environ. gen. theory. 1999 ; Vol. 103, No. 26. pp. 5061-5074.

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title = "Variational transition state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H + C2H4 →C2H5",

author = "J. Vill{\`a} and J.C. Corchado and A. Gonz{\'a}lez-Lafont and J.M. Lluch and D.G. Truhlar",

year = "1999",

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doi = "10.1021/jp990970c",

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Villà, J, Corchado, JC, González-Lafont, A , Lluch, JM & Truhlar, DG 1999, 'Variational transition state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H + C2H4 →C2H5', J. phys. chem., A Mol. spectrosc. kinet. environ. gen. theory, vol. 103, no. 26, pp. 5061-5074. https://doi.org/10.1021/jp990970c

Variational transition state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H + C2H4 →C2H5. / Villà, J.; Corchado, J.C.; González-Lafont, A. et al.

In: J. phys. chem., A Mol. spectrosc. kinet. environ. gen. theory, Vol. 103, No. 26, 01.01.1999, p. 5061-5074.

Research output: Contribution to journal › Article › Research

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T1 - Variational transition state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H + C2H4 →C2H5

AU - Villà, J.

AU - Corchado, J.C.

AU - González-Lafont, A.

AU - Lluch, J.M.

AU - Truhlar, D.G.

PY - 1999/1/1

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DO - 10.1021/jp990970c

M3 - Article

VL - 103

SP - 5061

EP - 5074

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

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Villà J, Corchado JC, González-Lafont A , Lluch JM, Truhlar DG. Variational transition state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H + C2H4 →C2H5. J. phys. chem., A Mol. spectrosc. kinet. environ. gen. theory. 1999 Jan 1;103(26):5061-5074. doi: 10.1021/jp990970c