Ab initio MRCI+Q calculations on the low-lying excited states of the MgBr radical including spin–orbit coupling

2016 ◽  
Vol 161 ◽  
pp. 101-108 ◽  
Author(s):  
Dong-lan Wu ◽  
Bin Tan ◽  
Yu-feng Wen ◽  
Xue-feng Zeng ◽  
An-dong Xie ◽  
...  
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

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

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.

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