On the mechanism of the reaction CH(X 2Π)+N2(X 1Σ+g)→HCN(X 1Σ+) +N(4S ). I. A theoretical treatment of the electronic structure aspects of the intersystem crossing

1991 ◽  
Vol 95 (3) ◽  
pp. 1808-1816 ◽  
Author(s):  
M. Riad Manaa ◽  
David R. Yarkony
Keyword(s):  
Electronic Structure ◽  
Theoretical Treatment ◽  
Intersystem Crossing ◽  
Mechanism Of The Reaction

A comparative theoretical study of the electronic structure of some nickel(II) azides, thiocyanates, and isothiocyanates

1998 ◽  
Vol 76 (7) ◽  
pp. 1006-1014 ◽  
Author(s):  
R H Abu-Eittah ◽  
M El-Esawy ◽  
N Ghoneim ◽  
A T Aly
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Molecular Orbitals ◽  
Basis Sets ◽  
Theoretical Treatment ◽  
Double Zeta ◽  
Experimental Values ◽  
Scf Calculations ◽  
Split Valence

The electronic structure, conformation, and molecular orbitals of some nickel(II) azides, thiocyanates, and isothiocyanates have been studied. Three different basis sets: split valence (SV), split valence with six d-Gaussians (SV6D), and double zeta (DZ) sets, were used to find the best ground state for nickel. It has been found that the combination, DZ-3F, gives results closest to the experimental values. The electronic structures of the nickel azides studied were completely different from those of the nickel thiocyanates. On the other hand, the electronic structures of the nickel thiocyanates studied were highly comparable to those of the corresponding nickel isothiocyanates. Molecular orbitals were computed for the complexes studied and the types of electronic transitions expected were identified and discussed.Key words: Ni(II) azides, thiocyanates, and isothiocyanates: ab initio SCF calculations; MO calculations on some Ni(II) complexes; theoretical treatment of some Ni(II) ions and salts; geometry and energetics of some nickel(II) azides, thiocyanates, and isothiocyanates.

Chasing the Optical Fingerprints of the Weyl Semimetal YbMnBi2 and its Conventional Gapped Semimetal Counterpart EuMnBi2

2019 ◽  
Vol 289 ◽  
pp. 134-140
Author(s):  
A. Pal ◽  
M. Chinotti ◽  
W.J. Ren ◽  
C. Petrovic ◽  
L. Degiorgi
Keyword(s):  
Electronic Structure ◽  
Excitation Spectrum ◽  
Theoretical Treatment ◽  
Weyl Semimetal

We provide a discussion of our previously collected data (Chinotti et al., Phys. Rev. B 94, 245101 (2016)) on the electrodynamic response in YbMnBi2, a representative Weyl semimetal, and in its gapped semimetal counterpart EuMnBi2, which can be fairly well reproduced within a recent devoted theoretical treatment (S.P. Mukherjee and J.P. Carbotte, J. Phys.: Condens. Matter 29 (2017) 425301). This allows identifying and catching all the essential features of their peculiar electronic structure as imaged by the excitation spectrum.

scholarly journals The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde

2019 ◽  
Vol 15 (6) ◽  
pp. 3470-3480 ◽  
Author(s):  
Sebastian Mai ◽  
Andrew J. Atkins ◽  
Felix Plasser ◽  
Leticia González
Keyword(s):  
Electronic Structure ◽  
Intersystem Crossing

Internal conversion and intersystem crossing in α,β-enones: a combination of electronic structure calculations and dynamics simulations

2016 ◽  
Vol 18 (9) ◽  
pp. 6931-6945 ◽  
Author(s):  
Jun Cao ◽  
Zhi-Zhong Xie
Keyword(s):  
Electronic Structure ◽  
Internal Conversion ◽  
Electronic Structure Calculations ◽  
Intersystem Crossing ◽  
Geometrical Constraint ◽  
Spin Orbital ◽  
Dynamics Simulations ◽  
Structure Calculations ◽  
Spin Orbital Coupling

The geometrical constraint of the ring gives rise to a smaller spin–orbital coupling in the singlet–triplet crossing region, resulting in a lower intersystem crossing rate.

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