scholarly journals Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects

2017 ◽  
Vol 19 (40) ◽  
pp. 27240-27250 ◽  
Author(s):  
Sebastian Mai ◽  
Hugo Gattuso ◽  
Maria Fumanal ◽  
Aurora Muñoz-Losa ◽  
Antonio Monari ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Implicit Solvation ◽  
Td Dft ◽  
Rhenium Carbonyl ◽  
Solvation Models ◽  
P Absorption

Absorption spectra of [Re(CO)3(imidazole)(phenanthroline)]+ were computed using TD-DFT with QM/MM, frozen-density embedding, and implicit solvation models.

Spectroscopic properties and spin–orbit coupling of electronic excited states of the germanium dimer

2021 ◽  
Author(s):  
Jianlei Xue ◽  
Yong Liu ◽  
Yi Lian ◽  
Rui Li ◽  
Xueshen Liu ◽  
...  
Keyword(s):  
Excited States ◽  
Spectroscopic Properties ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Electronic Excited States

The transition properties of Ge2 are investigated and the previously observed spectra in the range 20 500–22 000 cm−1 are reassigned.

Ab initio calculation on the low-lying excited states of cation including spin–orbit coupling

2013 ◽  
Vol 425 ◽  
pp. 156-161 ◽  
Author(s):  
Yanlei Liu ◽  
Hongsheng Zhai ◽  
Xiaomei Zhang ◽  
Yufang Liu
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ab Initio Calculation ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit
Sign in / Sign up

Export Citation Format

Share Document