Photodecarbonylation mechanism of cyclopropenone in the gas phase: electronic structure calculation and AIMS dynamics simulation.In this article, structures and energies of cyclopropenone in the low-lying electronic states have been determined by the CASSCF and MS-CASPT2 calculations with different basis sets. 
CASSCF
Photodecarbonylation mechanism of cyclopropenone in the gas phase: electronic structure calculation and AIMS dynamics simulation.In this article, structures and energies of cyclopropenone in the low-lying electronic states have been determined by the CASSCF and MS-CASPT2 calculations with different basis sets. 
MS-CASPT2
Two minimum-energy conical intersections (CI-1 and CI-2) between S0 and S1 were obtained and their topographic characters were characterized by the SA4-CAS(10,9) calculated energy gradients and nonadiabatic coupling vectors.  The AIMS method was used to carry out nonadiabatic dynamics simulation with ab initio calculation performed at the SA4-CAS(10,9) level. 
SA4-CAS(10,9)
Photodecarbonylation mechanism of cyclopropenone in the gas phase: electronic structure calculation and AIMS dynamics simulation.In this article, structures and energies of cyclopropenone in the low-lying electronic states have been determined by the CASSCF and MS-CASPT2 calculations with different basis sets.  The AIMS method was used to carry out nonadiabatic dynamics simulation with ab initio calculation performed at the SA4-CAS(10,9) level.  The present study provides new insights into mechanistic photochemistry of cyclopropenones and reveals that the AIMS dynamics simulation at a high-accuracy ab initio level is a powerful tool for exploring a mechanism of an ultrafast photochemical reaction.
AIMS