Predicting New Molecular Species of Potential Interest to Atmospheric Chemistry: The Isomers HSBr and HBrS

2007 ◽  
Vol 111 (3) ◽  
pp. 521-525 ◽  
Author(s):  
Yuri Alexandre Aoto ◽  
Fernando R. Ornellas
Keyword(s):  
Molecular Species ◽  
Atmospheric Chemistry ◽  
Potential Interest

scholarly journals Dynamic versus Static Approach to Theoretical Anharmonic Vibrational Spectroscopy of Molecular Species Elevant to Atmospheric Chemistry: A Case Study of Formic Acid

2018 ◽  
Vol 19 (2) ◽  
pp. 119-130 ◽  
Author(s):  
Bojana Koteska ◽  
Verce Manevska ◽  
Anastas Mishev ◽  
Ljupco Pejov
Keyword(s):  
Formic Acid ◽  
Molecular Species ◽  
Atmospheric Chemistry ◽  
Density Functional ◽  
Tight Binding ◽  
Climate Science ◽  
Md Simulations ◽  
Covalently Bonded ◽  
Static Approach

Vibrational spectra of the two conformers of the free formic acid molecule are computed by two approaches, with a special emphasis on the region of O-H stretching modes. The first approach (referred to as a static one) is based on sequential computation of anharmonic O-H stretching vibrational potential and numerical solution of the vibrational Schr\"{o}dinger equation by the Numerov method. The second approach (referred to as a dynamic one) is based on molecular dynamics (MD) simulations performed within the atom-centered density matrix propagation scheme (ADMP) followed by spectral analysis of the velocity-velocity and dipole moment autocorrelation functions computed from the ADMP MD trajectories. All calculations are carried out within the density functional tight binding (DFTB) formalism. The computed properties are compared to the available experimental data and the advantages of the dynamic versus the static approach are outlined and analyzed in the context of detection of individual and non-covalently bonded molecular species relevant to climate science and atmospheric chemistry.

The Importance of Photodissociative Trichloromethanol for Atmospheric Chemistry

2003 ◽  
Vol 68 (12) ◽  
pp. 2297-2308 ◽  
Author(s):  
Max Mühlhäuser ◽  
Melanie Schnell ◽  
Sigrid D. Peyerimhoff
Keyword(s):  
Energy Range ◽  
Excited States ◽  
Atmospheric Chemistry ◽  
Configuration Interaction ◽  
Configuration Interaction Calculations

Multireference configuration interaction calculations are carried out for ground and excited states of trichloromethanol to investigate two important photofragmentation processes relevant to atmospheric chemistry. For CCl3OH five low-lying excited states in the energy range between 6.1 and 7.1 eV are found to be highly repulsive for C-Cl elongation leading to Cl2COH (X2A') and Cl (X2P). Photodissociation along C-O cleavage resulting in Cl3C (X2A') and OH (X2Π) has to overcome a barrier of about 0.8 eV (13A'', 11A'') and 1.2 eV (13A') because the low-lying excited states 11A'', 13A' and 13A'' become repulsive only after elongating the C-O bond by about 0.3 Å.

Sign in / Sign up

Export Citation Format

Share Document