Electron resonance of electronically excited SO( 1 ∆) in the gas phase

The gas phase reaction between carbonyl sulphide and the products of a microwave discharge in molecular oxygen has been studied by electron resonance. In addition to absorption lines from O 2 and SO in their ground electronic states, a four-line pattern due to SO in its excited 1 ∆ state is observed. Analysis of this spectrum yields the rotational constant B 0 for the 1 ∆ state, from which the bond length is calculated to be 1·493 Å.

2018 ◽  
Vol 18 (19) ◽  
pp. 14005-14015 ◽  
Author(s):  
Terry J. Dillon ◽  
John N. Crowley

Abstract. Pulsed laser excitation of NO2 (532–647 nm) or NO3 (623–662 nm) in the presence of H2O was used to initiate the gas-phase reaction NO2∗+H2O → products (Reaction R5) and NO3∗+H2O → products (Reaction R12). No evidence for OH production in Reactions (R5) or (R12) was observed and upper limits for OH production of k5b/k5<1×10-5 and k12b/k12<0.03 were assigned. The upper limit for k5b∕k5 renders this reaction insignificant as a source of OH in the atmosphere and extends the studies (Crowley and Carl, 1997; Carr et al., 2009; Amedro et al., 2011) which demonstrate that the previously reported large OH yield by Li et al. (2008) was erroneous. The upper limit obtained for k12b∕k12 indicates that non-reactive energy transfer is the dominant mechanism for Reaction (R12), though generation of small but significant amounts of atmospheric HOx and HONO cannot be ruled out. In the course of this work, rate coefficients for overall removal of NO3∗ by N2 (Reaction R10) and by H2O (Reaction R12) were determined: k10=(2.1±0.1)×10-11 cm3 molecule−1 s−1 and k12=(1.6±0.3)×10-10 cm3 molecule−1 s−1. Our value of k12 is more than a factor of 4 smaller than the single previously reported value.


2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>


2021 ◽  
Vol 330 ◽  
pp. 125002
Author(s):  
Yan-Yu Chen ◽  
Yuki Soma ◽  
Masahito Ishikawa ◽  
Masatomo Takahashi ◽  
Yoshihiro Izumi ◽  
...  

ACS Omega ◽  
2021 ◽  
Vol 6 (3) ◽  
pp. 2410-2419
Author(s):  
Junyao Li ◽  
Narcisse T. Tsona ◽  
Shanshan Tang ◽  
Xiuhui Zhang ◽  
Lin Du

1989 ◽  
Vol 24 (10) ◽  
pp. 3679-3685 ◽  
Author(s):  
C. H. Pai ◽  
K. Koumoto ◽  
S. Takeda ◽  
H. Yanagida

2007 ◽  
Vol 44 (6) ◽  
pp. 447-452 ◽  
Author(s):  
Akira Watanabe ◽  
Motoharu Fujii ◽  
Masayoshi Kawahara ◽  
Takehisa Fukui ◽  
Kiyoshi Nogi

2016 ◽  
Vol 27 (5) ◽  
pp. 927-939 ◽  
Author(s):  
Chongming Liu ◽  
Upul Nishshanka ◽  
Athula B. Attygalle

1992 ◽  
Vol 70 (5) ◽  
pp. 1014-1020 ◽  
Author(s):  
W. Duo ◽  
K. Dam-Johansen ◽  
K. Østergaard

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