Measurement of reaction rate of HCl(υ = 1) with oxygen atoms

Karny, Ziv; Katz, B.; Szöke, A.

doi:10.1016/0009-2614(75)85597-7

Cited by 50 publications

(10 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Experimental measurements of vibrational state selected rate coefficients [73][74][75][76][77] Table 4. The QM/JS rate coefficients on the S4 surface are larger than the experimental value by only about 23%.…”

Section: Iiib State-selected Rate Coefficientsmentioning

confidence: 99%

Thermal and State-Selected Rate Coefficients for the O(³P) + HCl Reaction and New Calculations of the Barrier Height and Width

et al. 2001

View full text Add to dashboard Cite

This paper compares several approximate methods for calculating rate coefficients for the O( 3 P) + HCl reaction to presumably more accurate quantum mechanical calculations based on applying the J-shifting approximation (QM/JS) to an accurate cumulative reaction probability for J = 0.All calculations for this work employ the recent S4 potential energy surface, which presents a number of challenges for the approximate methods. The O + HCl reaction also poses a significant challenge to computational dynamics because of the heavy-light-heavy mass combination and the broad noncollinear reaction path. The approximate methods for calculating 2 the thermal rate coefficient that are examined in this article are quasiclassical trajectories (QCT), conventional transition state theory (TST), variational transition state theory employing the improved canonical variational theory (ICVT), ICVT with the microcanonical optimized multidimensional tunneling correction (ICVT/µOMT), and reduced dimensionality quantum mechanical calculations based on adiabatic bend and J-shifting (QM/AB-JS) approximations. It is seen that QCT, TST, and ICVT rate coefficients agree with each other within a factor of 2.7 at 250 K and 1.6 at l000 K, whereas inclusion of tunneling by the ICVT/µOMT, QM/AB-JS, or QM/JS methods increases the rate coefficients considerably. However, the ICVT/µOMT and QM/AB-JS methods yield significantly lower rate coefficients than the QM/JS calculations, especially at lower temperatures. We also report and discuss calculations for the state-selected reaction of O( 3 P) with HCl in the first excited vibrational state. In addition to the dynamics calculations, we report new electronic structure calculations by the multi-coefficient Gaussian-3 (MCG3) method that indicate that one possible source of disagreement between the QM/JS rate coefficients and experiment is that the barrier on the S4 surface may be too narrow.

show abstract

Section: Iiib State-selected Rate Coefficientsmentioning

confidence: 99%

Thermal and State-Selected Rate Coefficients for the O(³P) + HCl Reaction and New Calculations of the Barrier Height and Width

et al. 2001

View full text Add to dashboard Cite

show abstract

“…Direct observation of the C1 atoms produced in reaction (2) by vacuum-UV resonance fluorescence showed that the augmented reaction (2a) accounts for about 10% of the total removal rate. The predominance of a relaxation over reaction is also supported by observation of the kinetic isotope effect [34,35]. A theoretical model to explain the effective energy transfer in collisions involving P-state atoms with their non zero angular momenta was given by Nikitin [36,37].…”

Section: Baf2-lensmentioning

confidence: 98%

Reactions of Vibrationally Excited Molecules

Wolfrum¹

1977

Ber Bunsenges Phys Chem

View full text Add to dashboard Cite

A brief review is presented on reactions of vibrationally excited molecules in the gas phase. Recent experiments using laser optical pumping for a selective vibrational excitation and infrared and visible fluorescence, resonance absorption in the vacuum UV, nozzle beam and conventional mass spectrometry for detection of reactants and products are discussed and compared with theoretical predictions.

show abstract

“…The rate of reaction of a vibrationally excited HC1 molecule (v -1), generated by a chemical HC1 laser, with hydrogen and oxygen atoms has been measured 84 ' 85 . The infrared fluorescence of HC1 (t 1 = 1) was recorded and at the same time measurements were made of the concentrations of H and O atoms.…”

Section: Reactions Of Vibrationally Excited Molecules With Atomsmentioning

confidence: 99%

Infrared Photochemistry

Panfilov¹,

Molin²

1978

Russ. Chem. Rev.

View full text Add to dashboard Cite

Measurement of reaction rate of HCl(υ = 1) with oxygen atoms

Cited by 50 publications

References 27 publications

Thermal and State-Selected Rate Coefficients for the O(³P) + HCl Reaction and New Calculations of the Barrier Height and Width

Thermal and State-Selected Rate Coefficients for the O(³P) + HCl Reaction and New Calculations of the Barrier Height and Width

Reactions of Vibrationally Excited Molecules

Infrared Photochemistry

Contact Info

Product

Resources

About

Measurement of reaction rate of HCl(υ = 1) with oxygen atoms

Cited by 50 publications

References 27 publications

Thermal and State-Selected Rate Coefficients for the O(3P) + HCl Reaction and New Calculations of the Barrier Height and Width

Thermal and State-Selected Rate Coefficients for the O(3P) + HCl Reaction and New Calculations of the Barrier Height and Width

Reactions of Vibrationally Excited Molecules

Infrared Photochemistry

Contact Info

Product

Resources

About

Thermal and State-Selected Rate Coefficients for the O(³P) + HCl Reaction and New Calculations of the Barrier Height and Width

Thermal and State-Selected Rate Coefficients for the O(³P) + HCl Reaction and New Calculations of the Barrier Height and Width