A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques

2014 ◽  
Vol 141 (10) ◽  
pp. 104302 ◽  
Author(s):  
David Feller ◽  
Kirk A. Peterson ◽  
Ernest R. Davidson
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Systematic Approach ◽  
Coupled Cluster

Carbon monoxide activation by atomic thorium: ground and excited state reaction pathways

2019 ◽  
Vol 21 (44) ◽  
pp. 24469-24477
Author(s):  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos
Keyword(s):  
Carbon Monoxide ◽  
Excited State ◽  
Potential Energy ◽  
Excited States ◽  
Configuration Interaction ◽  
Reaction Pathways ◽  
Coupled Cluster ◽  
Energy Profiles ◽  
Cluster Methods ◽  
Potential Energy Profiles

Ground and excited states of ThCO and OThC isomers are studied with multi-reference configuration interaction and coupled cluster methods. The potential energy profiles connecting the states of the two nearly isoenergetic molecules are constructed.

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.

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