Effect of H2 Binding on the Nonadiabatic Transition Probability between Singlet and Triplet States of the [NiFe]-Hydrogenase Active Site

2015 ◽  
Vol 119 (6) ◽  
pp. 1066-1073 ◽  
Author(s):  
Danil S. Kaliakin ◽  
Ryan R. Zaari ◽  
Sergey A. Varganov
Keyword(s):  
Active Site ◽  
Transition Probability ◽  
Triplet States ◽  
Nonadiabatic Transition ◽  
Singlet And Triplet States ◽  
Nonadiabatic Transition Probability

scholarly journals Multidimensional characterization of the conical intersection seam in the normal mode space

2020 ◽  
Vol 11 (26) ◽  
pp. 6856-6861
Author(s):  
Heesung Lee ◽  
So-Yeon Kim ◽  
Sang Kyu Kim
Keyword(s):  
Normal Mode ◽  
Transition Probability ◽  
Conical Intersection ◽  
Nonadiabatic Transition ◽  
Mode Space ◽  
Nonadiabatic Transition Probability

Multidimensional conical intersection seam has been characterized by utilizing the dynamic resonances in the nonadiabatic transition probability experimentally observed in the predissociation of thioanisole isotopomers.

The bounding energy for singlet and triplet states of the negative muonium ion

2011 ◽  
Vol 30 (0) ◽  
pp. 240-245 ◽  
Author(s):  
М. Гайсак ◽  
М. Гнатич ◽  
Ю. Федорняк
Keyword(s):  
Triplet States ◽  
Singlet And Triplet States

An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2

2006 ◽  
Vol 429 (4-6) ◽  
pp. 365-370 ◽  
Author(s):  
Edmond P.F. Lee ◽  
John M. Dyke ◽  
Foo-tim Chau ◽  
Wan-ki Chow ◽  
Daniel K.W. Mok
Keyword(s):  
Ab Initio ◽  
Triplet States ◽  
Ab Initio Study ◽  
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 trion spin-singlet and -triplet states in ZnSe single quantum wells

2000 ◽  
Vol 214-215 ◽  
pp. 832-836 ◽  
Author(s):  
O Homburg ◽  
P Michler ◽  
K Sebald ◽  
J Gutowski ◽  
H Wenisch ◽  
...  
Keyword(s):  
Quantum Wells ◽  
Triplet States ◽  
Single Quantum ◽  
Spin Singlet ◽  
Singlet And Triplet States
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