Insights into the Ultrafast Dynamics of CH 2 OO and CH 3 CHOO Following Excitation to the Bright 1 ππ * State: The Role of Singlet and Triplet States

2021 ◽  
Author(s):  
Vincent J. Esposito ◽  
Olivia Werba ◽  
Sarah A. Bush ◽  
Barbara Marchetti ◽  
Tolga N. V. Karsili
Keyword(s):  
Ultrafast Dynamics ◽  
Triplet States ◽  
Singlet And Triplet States

REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS

2008 ◽  
Vol 07 (04) ◽  
pp. 805-820 ◽  
Author(s):  
XIANGZHU LI ◽  
JOSEF PALDUS
Keyword(s):  
Molecular Geometry ◽  
External Source ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Triplet States ◽  
Correlation Effects ◽  
Spin Multiplicity ◽  
Triplet Splitting ◽  
Singlet And Triplet States

The reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR CCSD) that employs a modest-size MR CISD wave function as an external source for the most important (primary) triples and quadruples in order to account for the nondynamic correlation effects in the presence of quasidegeneracy, and which is further perturbatively corrected for the remaining (secondary) triples, RMR CCSD(T), is employed to compute the molecular geometry and the energy of the lowest-lying singlet and triplet states, as well as the corresponding singlet–triplet splitting, for all possible isomers of the m, n-pyridyne diradicals. A comparison is made with earlier results that were obtained by other authors, and the role of the multireference effects for both the geometry and the spin multiplicity of the lowest state, as described by the RMR-type methods, is demonstrated on the example of 2,6- and 3,5-pyridynes.

The role of singlet and triplet states in the photochemistry of eucarvone

1970 ◽  
Vol 11 (19) ◽  
pp. 1657-1660 ◽  
Author(s):  
David I. Schuster ◽  
David H. Sussman
Keyword(s):  
Triplet States ◽  
Singlet And Triplet States
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