Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. <b>112</b>, 1221 (2000)]

Chuang, Yao Yuan; Truhlar, Donald G.

doi:10.1063/1.1781154

Cited by 125 publications

(140 citation statements)

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“…[29][30][31] The lower-frequency vibrational modes corresponding to the internal rotation are treated as hindered rotors, while all of the other modes are treated by quantum mechanical separable harmonic oscillators. 32,33 Two electronic states of the OH radical, with a 140 cm −1 splitting in the 2 Π ground state, were included in the calculation of its electronic partition function.…”

Section: Methodsmentioning

confidence: 99%

Theoretical Studies on Mechanism and Kinetics of the Hydrogen-Abstraction Reaction of CF₃CH₂CHO with OH Radicals

Ci¹,

Yu²,

Wan³

et al. 2011

Bulletin of the Korean Chemical Society

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The hydrogen abstraction reaction of CF 3 CH 2 CHO + OH has been studied theoretically by dual-level direct dynamics method. Two stable conformers, trans-and cis-CF 3 CH 2 CHO, have been located, and there are four distinct OH hydrogen-abstraction channels from t-CF 3 CH 2 CHO and two channels from c-CF 3 CH 2 CHO. The required potential energy surface information for the kinetic calculation was obtained at the MCG3-MPWB// M06-2X/aug-cc-pVDZ level. The rate constants, which were calculated using improved canonical transitionstate theory with small-curvature tunneling correction (ICVT/SCT) were fitted by a four-parameter Arrhenius equation. It is shown that the reaction proceeds predominantly via the H-abstraction from the -CHO group over the temperature range 200-2000 K. The calculated rate constants were in good agreement with the experimental data between 263 and 358 K.

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Section: Methodsmentioning

confidence: 99%

Theoretical Studies on Mechanism and Kinetics of the Hydrogen-Abstraction Reaction of CF₃CH₂CHO with OH Radicals

Ci¹,

Yu²,

Wan³

et al. 2011

Bulletin of the Korean Chemical Society

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“…The lowest frequency at the transition state (58 cm -1 ), corresponds to an out-of-plane motion of the hydrogen and is interesting to see the effect over the thermal rate constant when this mode is considered as a hindered rotor. Specifically, the partition function was evaluated using the R ω scheme, in which the frequency corresponds to the outof-plane normal mode and the moment of inertia is obtained by a rectilinear model; for details, see ref 51. The rate constants obtained by this scheme are listed in Table 4.…”

Section: Resultsmentioning

confidence: 99%

A VTST Study of the H + O₃ and O + HO₂ Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO₃

Fernández‐Ramos

Varandas

2002

J. Phys. Chem. A

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The variational transition state theory (VTST) is used to calculate thermal rate constants for the reactions H + O 3 f OH + O 2 (R1) and O + HO 2 f OH + O 2 (R2). Both reactions are studied using a double manybody expansion (DMBE) potential energy surface for ground state HO 3 . The VTST results are compared with quasiclassical trajectory calculations (QCT) and experiment. Reaction R1 shows a planar transition state which, including the zero-point energy, is 0.16 kcal mol -1 above the reactants. This reaction presents two maxima in the vibrational adiabatic potential, and hence, unified statistical theory in its canonical (CUS) and microcanonical (US) versions has been employed in addition to the canonical (CVT) and microcanonical (µVT) variational transition state theories. The results obtained by the CUS and US methods compare well with QCT and experiment. The DMBE potential energy surface predicts that reaction R2 occurs via oxygen abstraction. Two possible reaction paths were found for this reaction. One path has no transition state with an oxygen angle of attack close to 155°, and the other path presents a transition state with an oxygen angle of attack of about 80°. Because the potential energy surface for this reaction is quite flat, the CVT and µVT methods were used together with an algorithm that reorients the dividing surface to maximize the Gibbs free energy. The VTST results are found to agree reasonably well with experiment and with QCT calculations.

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“…本文利用 Gaussian 03 程序 [27] , 分别采用 BB1K [28] , B3LYP [29,30] 和 M06-2x [31] 方法结合 6-311＋G(2d,2p)基组优化了 C 4 H( [32,33] 提出的阻尼内转子近似外, 其它所有的振动频率均采用量子化学简谐振动模型. 反应路径上的广义振动模式的分析采用的步长为 0.01 (amu) 1/2 •bohr.…”

Section: 计算方法unclassified

Mechanism Study of C₄H(X²∑⁺)+H₂Reaction by DirectAb InitioMethods

Huo¹,

Zhang²,

Huang³

et al. 2013

Acta Chim. Sinica

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Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. 112, 1221 (2000)]

Cited by 125 publications

References 0 publications

Theoretical Studies on Mechanism and Kinetics of the Hydrogen-Abstraction Reaction of CF₃CH₂CHO with OH Radicals

Theoretical Studies on Mechanism and Kinetics of the Hydrogen-Abstraction Reaction of CF₃CH₂CHO with OH Radicals

A VTST Study of the H + O₃ and O + HO₂ Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO₃

Mechanism Study of C₄H(X²∑⁺)+H₂Reaction by DirectAb InitioMethods

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Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. 112, 1221 (2000)]

Cited by 125 publications

References 0 publications

Theoretical Studies on Mechanism and Kinetics of the Hydrogen-Abstraction Reaction of CF3CH2CHO with OH Radicals

Theoretical Studies on Mechanism and Kinetics of the Hydrogen-Abstraction Reaction of CF3CH2CHO with OH Radicals

A VTST Study of the H + O3 and O + HO2 Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO3

Mechanism Study of C4H(X2∑+)+H2Reaction by DirectAb InitioMethods

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Theoretical Studies on Mechanism and Kinetics of the Hydrogen-Abstraction Reaction of CF₃CH₂CHO with OH Radicals

Theoretical Studies on Mechanism and Kinetics of the Hydrogen-Abstraction Reaction of CF₃CH₂CHO with OH Radicals

A VTST Study of the H + O₃ and O + HO₂ Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO₃

Mechanism Study of C₄H(X²∑⁺)+H₂Reaction by DirectAb InitioMethods