Structure, energetics and vibrations of the ClOO and OClO radicals are treated ab initio in the 6-31G* basis set with the MP2 correlation corrections. The energetics is refined at the MP4 level. In all treatments the ClOO isomer exhibits lower energy. The smallest calculated energy separation between both structures equals 16 kJ/mol. A good agreement with available experimental data has been found
Author Institution: Department of Chemistry, The Ohio State UniversityAb initio calculations have be...
The potential energy surface of [P,C,O] system in the ground state was investigated by quantum chemi...
Ab initio force fields for the vibrations of Cl2O7 in its ground electronic state have been determin...
Structure, energetics and vibrations of the ClOO and OClO radicals are treated ab initio in the 6-31...
The chlorine peroxy radical (ClOO) has historically been a highly problematic system for theoretical...
The performance of a group of density functional methods of progressive complexity for the descripti...
<p>The performance of a group of density functional methods of progressive complexity for the descri...
The heats of formation of ClCO, Cl2CO, BrCO, and Br2CO have been calculated at high levels of ab ini...
Molecular geometries for the cationic and neutral species of OXO (X=Cl, Br, and I) are optimized usi...
On the basis of ab initio and DFT theory, the ClO/ClO- coupling system has been studied. The equilib...
Theoretical investigations are performed on mechanism and kinetics of the reaction of halogen peroxy...
CCl and CC bond energies in the chloroethanes and CH, CCl, and CC bond energies in the chloroethyl r...
Author Institution: Department of Basic Science, Graduate School of Arts and Sciences, The Universit...
Although OClO photolysis was one of the first photochemical reactions to be studied, the primary pho...
Using the complete active space self-consistent field method with a large atomic natural orbital bas...
Author Institution: Department of Chemistry, The Ohio State UniversityAb initio calculations have be...
The potential energy surface of [P,C,O] system in the ground state was investigated by quantum chemi...
Ab initio force fields for the vibrations of Cl2O7 in its ground electronic state have been determin...
Structure, energetics and vibrations of the ClOO and OClO radicals are treated ab initio in the 6-31...
The chlorine peroxy radical (ClOO) has historically been a highly problematic system for theoretical...
The performance of a group of density functional methods of progressive complexity for the descripti...
<p>The performance of a group of density functional methods of progressive complexity for the descri...
The heats of formation of ClCO, Cl2CO, BrCO, and Br2CO have been calculated at high levels of ab ini...
Molecular geometries for the cationic and neutral species of OXO (X=Cl, Br, and I) are optimized usi...
On the basis of ab initio and DFT theory, the ClO/ClO- coupling system has been studied. The equilib...
Theoretical investigations are performed on mechanism and kinetics of the reaction of halogen peroxy...
CCl and CC bond energies in the chloroethanes and CH, CCl, and CC bond energies in the chloroethyl r...
Author Institution: Department of Basic Science, Graduate School of Arts and Sciences, The Universit...
Although OClO photolysis was one of the first photochemical reactions to be studied, the primary pho...
Using the complete active space self-consistent field method with a large atomic natural orbital bas...
Author Institution: Department of Chemistry, The Ohio State UniversityAb initio calculations have be...
The potential energy surface of [P,C,O] system in the ground state was investigated by quantum chemi...
Ab initio force fields for the vibrations of Cl2O7 in its ground electronic state have been determin...
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