Linear response calculations of electronic g-factors and spin-rotational coupling constants for diatomic molecules with a triplet ground state

1998 ◽  
Vol 237 (1-2) ◽  
pp. 149-158 ◽  
Author(s):  
Maria Engström ◽  
Boris Minaev ◽  
Olav Vahtras ◽  
Hans Ågren
Keyword(s):  
Ground State ◽  
Linear Response ◽  
Diatomic Molecules ◽  
Coupling Constants ◽  
Triplet Ground State ◽  
Rotational Coupling ◽  
G Factors

scholarly journals A Class of Non-Kekulé Molecules with Low Excitation Energies

2007 ◽  
Vol 62 (11) ◽  
pp. 1433-1436
Author(s):  
Fritz Dietz ◽  
Nedko Drebov ◽  
Nikolai Tyutyulkov
Keyword(s):  
Molecular Orbital ◽  
Ground State ◽  
Excitation Energies ◽  
Triplet Ground State ◽  
Molecular Systems ◽  
Structural Principle

A class of non-Kekulé molecular systems with a new structural principle and low excitation energies or with a triplet ground state was investigated theoretically. The systems consist of a non-Kekulé monoradical, possessing a non-bonding molecular orbital linked in a specific way to another monoradical.

Paramagnetic resonance in the nickel Tutton salts

1952 ◽  
Vol 213 (1115) ◽  
pp. 459-473 ◽  
Keyword(s):  
Electric Field ◽  
Magnetic Anisotropy ◽  
Ground State ◽  
Absorption Lines ◽  
Crystalline Electric Field ◽  
Paramagnetic Resonance ◽  
Triplet Ground State ◽  
Tutton Salts ◽  
Splitting Factor ◽  
Rhombic Symmetry

The paramagnetic resonance spectra of five nickel Tutton salts have been analyzed at 290° K. The positions and intensities of the absorption lines are adequately explained by a crystalline electric field of rhombic symmetry. The triplet ground state is resolved into three singlets with an overall splitting of the order of 3 cm -1 , and the spectroscopic splitting factor g is found to be 2.25 ± 0.05. A comparison is made between the directly measured values of the magnetic anisotropy, and the values calculated using the resonance results.

scholarly journals A stable triplet diradical emitter

2021 ◽  
Author(s):  
Zhongtao Feng ◽  
Yuanyuan Chong ◽  
Shuxuan Tang ◽  
Yong Fang ◽  
Yue Zhao ◽  
...  
Keyword(s):  
Ground State ◽  
Triplet Ground State ◽  
Stable Molecule

Molecules with luminescence have been extensively investigated, but luminescence of a stable molecule with a triplet ground state has not been observed. Synthesis of boron-containing radicals have attracted lots of...

scholarly journals A Bis(μ-oxido)dinickel(III) Complex with a Triplet Ground State

2018 ◽  
Vol 130 (26) ◽  
pp. 7766-7769 ◽  
Author(s):  
Yuma Morimoto ◽  
Yusaku Takagi ◽  
Toru Saito ◽  
Takehiro Ohta ◽  
Takashi Ogura ◽  
...  
Keyword(s):  
Ground State ◽  
Triplet Ground State

Sulfamoyl nitrenes: singlet or triplet ground state?

2018 ◽  
Vol 54 (48) ◽  
pp. 6136-6139 ◽  
Author(s):  
Yan Lu ◽  
Hongmin Li ◽  
Manabu Abe ◽  
Didier Bégué ◽  
Huabin Wan ◽  
...  
Keyword(s):  
Triplet State ◽  
Ground State ◽  
Singlet State ◽  
Minimum Energy ◽  
Closed Shell ◽  
Low Energy ◽  
Energy Minimum ◽  
Triplet Ground State ◽  
Crossing Point

Two prototypical sulfamoyl nitrenes R2NS(O)2–N (R = H and Me) in the triplet state were generated via the closed-shell singlet state by passing a low-energy minimum energy crossing point (MECP).

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