POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics

Steckler, Rozeanne; Hu, Wei–Ping; Liu, Yiping; Lynch, Gillian C.; Garrett, Bruce C.; Isaacson, Alan D.; Melissas, Vasilios S.; Lu, Da-hong; Truong, Thanh N.; Sachchida, N.; Hancock, Gene C.; Lauderdale, Jack G.; Joseph, Tomi; Truhlar, Donald G.

doi:10.1016/0010-4655(95)00037-g

Cited by 102 publications

(33 citation statements)

References 6 publications

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“…The canonical variational transitionstate (CVT) theory (Baldridge et al, 1989;Gonzalez-Lafont et al, 1991;Garrett and Truhlar, 1979) with the small curvature tunneling (SCT) method (Fernandez-Ramos et al, 2007) was used to calculate the rate constants over the possible atmospheric temperature range of 180-370 K. The rotational partition functions were calculated classically, and the vibrational modes were treated as quantum-mechanical separable harmonic oscillators. The rate constant calculations were carried out with the aid of POLYRATE 9.3 program (Steckler et al, 2002;Yu et al, 2013).…”

Section: Methodsmentioning

confidence: 99%

OH radical-initiated oxidation degradation and atmospheric lifetime of N-ethylperfluorobutyramide in the presence of O2/NOx

et al. 2015

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Section: Methodsmentioning

confidence: 99%

OH radical-initiated oxidation degradation and atmospheric lifetime of N-ethylperfluorobutyramide in the presence of O2/NOx

et al. 2015

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“…To include quantal eects for motion along the reaction coordinate, k CVT (T ) is multiplied by a ground-state transmission coecient, j CVT/G (T) with the zero-curvature tunneling (ZCT) and smallcurvature tunneling (SCT) approximations [5,15], which are denoted as k CVT/ZCT (T) and k CVT/SCT (T), respectively. The POLYRATE program [16] was employed for the calculations of the reaction rate constants.…”

Section: Methodsmentioning

confidence: 99%

Ab initio study on the dynamical properties of the hydrogen abstraction reaction NH 2 + OH → NH + H 2 O

Fang

2000

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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The geometry of the transition state of the title reaction was optimized at the unrestricted Hartree± Fock, the spin-unrestricted second-order Mùller±Plesset, and the spin-unrestricted quadratic con®guration interaction with all single and double substitutions levels of theory. The changes in the geometry, the bound vibrational modes, and the potential energy along the minimum energy path are discussed. Variational transition-state theory rate constants calculated with the tunneling and curvature eect correction agree very well with the experimental values.

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“…Therefore, the rate constants of the transitionstate associated reactions were calculated by utilizing CVT theory and CVT theory incorporating small-curvature tunneling (SCT) [33,37] correction in the temperature range of 200-2000 K. For the reaction without a transition state, only CVT constants were calculated. All the rate constant calculations were performed with the VKLab [38] program.…”

Section: Methodsmentioning

confidence: 99%

Decomposition reaction rate of BCl3–CH4–H2 in the gas phase

Liu

Zeng

et al. 2015

Theor Chem Acc

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temperature. The concentration, consistent with the thermodynamics computations, of the reactants achieves a constant of consuming completely with the extension of time. The concentrations of precuts BC and C also increase with increasing temperature, and the concentration of B is always larger than BC in the temperature range of 1200-1600 K. Thus, the rich boron product is easy to form and to deposit at higher temperatures. However, the difference in concentrations (logarithm values) between BC and B becomes smaller with the increasing temperature. This result is also consistent with the experimental conclusion of Ye et al. (Mater Rev 24:108, 2010). The logarithm of the decreasing rate for CH 4 and the reciprocal temperature have excellent linear relationship at 700-2000 K with a correlation coefficient of 0.9999. The slope of the line corresponds to an apparent activation energy 208.4 kJ mol −1 , which is comparable with the energy barrier (238.6 kJ mol −1 ) of the rate control reaction. The logarithm of the decreasing rate for BCl 3 and the reciprocal temperature also have an excellent linear relationship in two temperature ranges 700-1600 and 1700-2000 K, predicting that the reaction follows obviously two different kinetics mechanisms. The correspondence apparent activation energies are 201.7 and 378.3 kJ mol −1 , respectively.

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POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics

Cited by 102 publications

References 6 publications

OH radical-initiated oxidation degradation and atmospheric lifetime of N-ethylperfluorobutyramide in the presence of O2/NOx

OH radical-initiated oxidation degradation and atmospheric lifetime of N-ethylperfluorobutyramide in the presence of O2/NOx

Ab initio study on the dynamical properties of the hydrogen abstraction reaction NH 2 + OH → NH + H 2 O

Decomposition reaction rate of BCl3–CH4–H2 in the gas phase

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