Cavity ring-down study of BrO radicals: Kinetics of the Br + O3 reaction and rate of relaxation of vibrationally excited BrO by collisions with N2 and O2

2000 ◽  
Vol 32 (3) ◽  
pp. 125-130 ◽  
Author(s):  
Yuki Ninomiya ◽  
Satoshi Hashimoto ◽  
Masahiro Kawasaki ◽  
Timothy J. Wallington
Keyword(s):  
Vibrationally Excited ◽  
Kinetics Of ◽  
Cavity Ring Down

scholarly journals Model of daytime emissions of electronically-vibrationally excited products of O<sub>3</sub> and O<sub>2</sub> photolysis: application to ozone retrieval

2006 ◽  
Vol 24 (11) ◽  
pp. 2823-2839 ◽  
Author(s):  
V. A. Yankovsky ◽  
R. O. Manuilova
Keyword(s):  
Atomic Oxygen ◽  
Energy Exchange ◽  
Electronic States ◽  
Vibrational States ◽  
Vibrationally Excited ◽  
Proposed Model ◽  
Vibrational Levels ◽  
Electronically Excited ◽  
Basic Facts ◽  
Kinetics Of

Abstract. The traditional kinetics of electronically excited products of O3 and O2 photolysis is supplemented with the processes of the energy transfer between electronically-vibrationally excited levels O2(a1Δg, v) and O2(b1Σ+g, v), excited atomic oxygen O(1D), and the O2 molecules in the ground electronic state O2(X3Σg−, v). In contrast to the previous models of kinetics of O2(a1Δg) and O2 (b1Σ+g), our model takes into consideration the following basic facts: first, photolysis of O3 and O2 and the processes of energy exchange between the metastable products of photolysis involve generation of oxygen molecules on highly excited vibrational levels in all considered electronic states – b1Σ+g, a1Δg and X3Σg−; second, the absorption of solar radiation not only leads to populating the electronic states on vibrational levels with vibrational quantum number v equal to 0 – O2(b1Σ+g, v=0) (at 762 nm) and O2(a1Δg, v=0) (at 1.27 µm), but also leads to populating the excited electronic–vibrational states O2(b1Σ+g, v=1) and O2(b1Σ+g, v=2) (at 689 nm and 629 nm). The proposed model allows one to calculate not only the vertical profiles of the O2(a1Δg, v=0) and O2(b1Σ

scholarly journals Role of Electronic Excited State in Kinetics of the CH2OO + SO2 ! HCHO + SO3 Reaction

2021 ◽  
Author(s):  
Qingfei Song ◽  
Qiuyu Zhang ◽  
Qingyong Meng
Keyword(s):  
Excited State ◽  
Room Temperature ◽  
Energy Surface ◽  
Regression Method ◽  
Vibrationally Excited ◽  
Compute Data ◽  
Ring Polymer ◽  
Experimental Values ◽  
Kinetics Of

In this work, kinetics of the CH2OO + SO2 ! HCHO + SO3 reaction was studied by ring-polymer molecular dynamics (RPMD). To perform RPMD calculations, multi-reference configuration interaction (MRCI) was first carried out to compute data for constructing potential energy surface (PES) through a kernel regression method. On the basis of the present MRCI calculations, the statics multi-state mechanism involving the lowest-lying singlet excited state (denoted by S 1) was proposed, which is di?erent from the previously proposed mechanism with the lowest-lying triplet state (denoted by T1). Moreover, the present RPMD calculations predicted the rate coe?cient of 3:95?10􀀀11cm3 molecule􀀀1s􀀀1 at the room temperature (namely 298 K), agreeing with the previously reported experimental values. Finally, based on the present calculations, a probable dynamics mechanism was discussed, where the produced HCHO molecule was proposed to be in a vibrationally excited state. This needs further experimental and theoretical observation in the future.<br>

Sign in / Sign up

Export Citation Format

Share Document