H 2 CO 3→ CO 2+ H 2 O decomposition in the presence of H 2 O, HCOOH, CH 3 COOH, H 2 SO 4 and HO 2 radical: Instability of the gas-phase H 2 CO 3 molecule in …
To understand the stability of the gas-phase carbonic acid (H2CO3) molecule, especially in
the Earth's troposphere and lower stratosphere, here we report high level quantum …
the Earth's troposphere and lower stratosphere, here we report high level quantum …
New insights in atmospheric acid-catalyzed gas phase hydrolysis of formaldehyde: a theoretical study
FY Liu, XF Tan, ZW Long, B Long, WJ Zhang - RSC Advances, 2015 - pubs.rsc.org
The gas phase hydrolysis of HCHO catalyzed via nitric acid and acetic acid, the typical
atmospheric acids has been theoretically investigated using M06-2X, CCSD (T), and CCSD …
atmospheric acids has been theoretically investigated using M06-2X, CCSD (T), and CCSD …
Understanding the nature of bonding interactions in the carbonic acid dimers
AD Zapata–Escobar, JA Murillo–López… - Journal of Molecular …, 2019 - Springer
Abstract Carbonic acid dimer,(CA) 2,(H 2 CO 3) 2, helps to explain the existence of this acid
as a stable species, different to a simple sum between carbon dioxide and water. Five …
as a stable species, different to a simple sum between carbon dioxide and water. Five …
Theoretical investigations on the possibility of prebiotic HCN formation via O-addition reactions
Until now, reactions between methane photolysis products (CH3•, CH2) and active N atom
or reactive NO radical are proposed as routes of HCN formation in the prebiotic Earth …
or reactive NO radical are proposed as routes of HCN formation in the prebiotic Earth …
CH 3 NO as a potential intermediate for early atmospheric HCN: a quantum chemical insight
Hydrogen cyanide (HCN) has played a central role in the production of several biological
molecules under prebiotic conditions on primitive Earth. Previously, KJ Zahnle (J. Geophys …
molecules under prebiotic conditions on primitive Earth. Previously, KJ Zahnle (J. Geophys …
Impact of OH Radical-Initiated H2CO3 Degradation in the Earth's Atmosphere via Proton-Coupled Electron Transfer Mechanism
The decomposition of isolated carbonic acid (H2CO3) molecule into CO2 and H2O
(H2CO3→ CO2+ H2O) is prevented by a large activation barrier (> 35 kcal/mol) …
(H2CO3→ CO2+ H2O) is prevented by a large activation barrier (> 35 kcal/mol) …
Anharmonic vibrational spectroscopy calculations using the ab initio CSP method: Applications to H2CO3,(H2CO3) 2, H2CO3-H2O and isotopologues
The anharmonic frequencies of the O–H and the C–O stretching modes of carbonic acid are
calculated using the ab initio classical separable potentials approximation. In this approach …
calculated using the ab initio classical separable potentials approximation. In this approach …
Theoretical Study on Gas Phase Reactions of OH Hydrogen-Abstraction from Formyl Fluoride with Different Catalysts
D Wang, Z Long, X Tan, B Long… - Chinese Journal of …, 2016 - pubs.aip.org
The mechanisms and kinetics of the gas phase reactions that the hydrogen atom in formyl
fluoride (FCHO) abstracted by OH in the presence of water, formic acid (FA), or sulfuric acid …
fluoride (FCHO) abstracted by OH in the presence of water, formic acid (FA), or sulfuric acid …