Semirigid vibrating rotor target model for atom-polyatom reactions: Application to F+CH4→CH3+HF

Yao, Li

doi:10.1007/s11434-006-0802-4

Cited by 3 publications

(1 citation statement)

References 42 publications

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“…Therefore, this process is performed by adjusting the deposition parameters, such as concentration of TiCl 3 solution, temperature growth, pH media, duration time and annealing temperature [41,[77][78][79]. Adjusting these parameters could significantly affect the transport and recombination properties of a photogenerated charge carrier pair [80].…”

Section: Current-voltage Characteristicsmentioning

confidence: 99%

Effects of variations in precursor concentration on the growth of rutile TiO2 nanorods on Si substrate with fabricated fast-response metal–semiconductor–metal UV detector

Selman

Hassan

2015

Optical Materials

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Section: Current-voltage Characteristicsmentioning

confidence: 99%

Effects of variations in precursor concentration on the growth of rutile TiO2 nanorods on Si substrate with fabricated fast-response metal–semiconductor–metal UV detector

Selman

Hassan

2015

Optical Materials

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Reactive resonances in the F + CHD3 reaction—a quantum dynamics study

Horsten

Clary

2011

Phys. Chem. Chem. Phys.

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We present quantum dynamical investigations into the F + CHD(3) reaction. In our reduced dimensionality study we treat the two most important degrees of freedom, which describe the bond making and bond breaking explicitly, while treating the remaining spectator modes adiabatically. Cumulative as well as final state resolved reaction probabilities and cross sections are calculated for the two isotopic channels F + CHD(3) → FH + CD(3) and F + CHD(3) → FD + CHD(2). Our theoretical results are compared to the experimental findings of Liu and co-workers [Zhou et al., Mol. Phys., 2010, 108, 957]. Potential resonance states in the low collision energy regime are analyzed in detail employing Smith's lifetime matrix and bound state calculations.

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A five-dimensional quantum dynamics study of the F(P2)+CH4 reaction

Chu

Han

Espinosa‐García

2009

The Journal of Chemical Physics

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By applying the semirigid vibrating rotor target (SVRT) model to the title reaction, five-dimensional wave packet quantum dynamics calculations have been carried out on the new potential energy surface PES-2006 [Espinosa-Garcia et al., J. Phys. Chem. A 111, 2761 (2007)]. The reaction probabilities have been calculated for total angular momentum J up to 105 to obtain the converged integral cross sections over a collision energy range of 0.01-0.345 eV. With the polyatomic system initially in its ground rovibrational state |000>, no obvious resonance signature has been observed in the integral cross sections although it appears in the reaction probabilities for J < or = 40. However, when the umbrella mode of the collision system is initially excited to nu(alpha0) = 1 level, |001> state, there is resonance signature in both the reaction probabilities with J < or = 55 and the integral cross sections. In addition, rate constants are calculated by Boltzmann averaging of the |000> integral cross sections over collision energy and compared with both the previous kinetic calculations and the experimental measurements. A reasonable agreement has been achieved over the investigated temperature range of 180-400 K.

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Semirigid vibrating rotor target model for atom-polyatom reactions: Application to F+CH4→CH3+HF

Cited by 3 publications

References 42 publications

Effects of variations in precursor concentration on the growth of rutile TiO2 nanorods on Si substrate with fabricated fast-response metal–semiconductor–metal UV detector

Effects of variations in precursor concentration on the growth of rutile TiO2 nanorods on Si substrate with fabricated fast-response metal–semiconductor–metal UV detector

Reactive resonances in the F + CHD3 reaction—a quantum dynamics study

A five-dimensional quantum dynamics study of the F(P2)+CH4 reaction

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