Formation mechanism and spectroscopy of C6H radicals in extreme environments: a theoretical study

2019 ◽  
Vol 21 (41) ◽  
pp. 23044-23055 ◽  
Author(s):  
Chih-Hao Chin ◽  
Tong Zhu ◽  
John Zeng Hui Zhang
Keyword(s):  
Gas Phase ◽  
Formation Mechanism ◽  
Spectral Region ◽  
Theoretical Study ◽  
Extreme Environments ◽  
Optical Transitions ◽  
Franck Condon

Franck–Condon calculations of C6H radical predict optical transitions in the spectral region of a gas phase.

Theoretical investigations of absorption and fluorescence spectra of protonated pyrene

2016 ◽  
Vol 18 (21) ◽  
pp. 14569-14579 ◽  
Author(s):  
Chih-Hao Chin ◽  
Sheng Hsien Lin
Keyword(s):  
Spectral Region ◽  
Fluorescence Spectra ◽  
Optical Transitions ◽  
Absorption And Fluorescence Spectra ◽  
Diffuse Interstellar Bands ◽  
Theoretical Investigations ◽  
Franck Condon

Franck–Condon calculations of protonated pyrene molecules predict optical transitions in the spectral region of the unidentified diffuse interstellar bands.

Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

2021 ◽  
Author(s):  
Chao-Jiang Zhang ◽  
Peng Wang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Weijun Zheng
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Theoretical Study ◽  
Structural Evolution ◽  
Carbon Structure ◽  
Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

Theoretical study of the mechanisms for the homogenous gas-phase elimination kinetics of some 2-hydroxynitroalkanes

2006 ◽  
Vol 19 (12) ◽  
pp. 836-840 ◽  
Author(s):  
Rafael Añez ◽  
Rodolfo Izquierdo ◽  
Alba Vidal ◽  
Tania Cordova ◽  
Aníbal Sierraalta ◽  
...  
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Elimination Kinetics ◽  
Kinetics Of ◽  
Phase Elimination

Theoretical Study of the Gas-Phase Reactions of Iodine Atoms (2P3/2) with H2, H2O, HI, and OH

2010 ◽  
Vol 114 (34) ◽  
pp. 9270-9288 ◽  
Author(s):  
Sébastien Canneaux ◽  
Bertrand Xerri ◽  
Florent Louis ◽  
Laurent Cantrel
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Gas Phase Reactions

A Combined Experimental and Theoretical Study of the Homogeneous, Unimolecular Decomposition Kinetics of 3-Chloropivalic Acid in the Gas Phase

2001 ◽  
Vol 105 (10) ◽  
pp. 1869-1875 ◽  
Author(s):  
Gabriel Chuchani ◽  
Alexandra Rotinov ◽  
Juan Andrés ◽  
Luís R. Domingo ◽  
V. Sixte Safont
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Decomposition Kinetics ◽  
Unimolecular Decomposition ◽  
Kinetics Of

A theoretical study of the XP and NEXAFS spectra of alanine: gas phase molecule, crystal, and adsorbate at the ZnO(101̄0) surface

2011 ◽  
Vol 13 (22) ◽  
pp. 10709 ◽  
Author(s):  
You Kun Gao ◽  
Franziska Traeger ◽  
Konstantinos Kotsis ◽  
Volker Staemmler
Keyword(s):  
Gas Phase ◽  
Theoretical Study

scholarly journals Pseudo steady states of HONO measured in the nocturnal marine boundary layer: a conceptual model for HONO formation on aqueous surfaces

2011 ◽  
Vol 11 (7) ◽  
pp. 3243-3261 ◽  
Author(s):  
P. Wojtal ◽  
J. D. Halla ◽  
R. McLaren
Keyword(s):  
Conceptual Model ◽  
Gas Phase ◽  
Formation Mechanism ◽  
Marine Boundary Layer ◽  
Steady States ◽  
Optical Absorption Spectroscopy ◽  
Aqueous Environment ◽  
Ambient Atmosphere ◽  
Mass Source ◽  
Aqueous Surfaces

Abstract. A complete understanding of the formation mechanism of nitrous acid (HONO) in the ambient atmosphere is complicated by a lack of understanding of processes occurring when aqueous water is present. We report nocturnal measurements of HONO, SO2 and NO2 by differential optical absorption spectroscopy over the ocean surface in a polluted marine environment. In this aqueous environment, we observed reproducible pseudo steady states (PSS) of HONO every night, that are fully formed shortly after sunset, much faster than seen in urban environments. During the PSS period, HONO is constant with time, independent of air mass source and independent of the concentration of NO2. The independence of HONO on the concentration of NO2 implies a 0° order formation process, likely on a saturated surface, with reversible partitioning of HONO to the gas phase, through vaporization and deposition to the surface. We observed median HONO/NO2 ratios starting at 0.13 at the beginning of the PSS period (with an apparent lower bound of 0.03), rising to median levels of ~0.30 at the end of the PSS period (with an upper bound >1.0). The implication of these numbers is that they suggest a common surface mechanism of HONO formation on terrestrial and aqueous surfaces, with an increase in the HONO/NO2 ratio with the amount of water available at the surface. The levels of HONO during the nocturnal PSS period are positively correlated with temperature, consistent with a partitioning of HONO from the surface to the gas phase with an apparent enthalpy of vaporization of ΔHSNL (HONO)=55.5±5.4 kJ mol−1. The formation mechanism on aqueous surfaces is independent of relative humidity (RH), despite observation of a negative HONO-RH correlation. A conceptual model for HONO formation on ambient aqueous surfaces is presented, with the main elements being the presence of a surface nanolayer (SNL), highly acidic and saturated with N(IV) precursors, production of HNO3, that diffuses to underlying water layers, and HONO, which partitions reversibly between the SNL and the gas phase. Implications of the conceptual model are discussed.

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