A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors

2013 ◽  
Vol 138 (10) ◽  
pp. 104113 ◽  
Author(s):  
Dmitry Ganyushin ◽  
Frank Neese
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Spin Orbit ◽  
Paramagnetic Resonance ◽  
Complete Active Space ◽  
Field Approach ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Electron Paramagnetic

scholarly journals Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”

2020 ◽  
Vol 16 (5) ◽  
pp. 3445-3445
Author(s):  
Andrew J. Jenkins ◽  
Hongbin Liu ◽  
Joseph M. Kasper ◽  
Michael J. Frisch ◽  
Xiaosong Li
Keyword(s):  
Field Method ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Two Component ◽  
Self Consistent ◽  
Self Consistent Field

Spin–orbit ab initio investigation of the UV photoinduced bond cleavage in iodotrimethylstannane

2009 ◽  
Vol 87 (7) ◽  
pp. 1006-1012 ◽  
Author(s):  
N. Ben Amor ◽  
C. Daniel
Keyword(s):  
Ab Initio ◽  
Bond Cleavage ◽  
Ionic Species ◽  
Spin Orbit ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Primary Products ◽  
Self Consistent Field ◽  
Electronic Ground

The photoinduced homolytic cleavage of the Sn–I bond in iodotrimethylstannane (CH3)3SnI, observed after UV irradiation, is investigated by means of spin–orbit ab initio calculations based on CASSCF (complete active space self-consistent field) and MS-CASPT2 (multi-state complete active space 2nd order perturbation theory) methods. The absorption electronic spectrum is characterized by ten low-lying 1,3A′ and 1,3A″ spin eigenstates corresponding to py(I),px(I) → σ*SnI; σSnI → σ*SnI and py(Sn), px(Sn) → σ*SnI, where σSnI and σ*SnI are the bonding and anti-bonding orbitals of the Sn–I bond along the pz axis. From the 1A′ electronic ground state and these ten spin eigenstates, 21 spin–orbit states are generated leading to various deactivation channels of (CH3)3SnI, corresponding to the formation of radicals (CH3)3Sn• and •I and to the ionic species (CH3)3Sn+ and I–. Irradiation into the upper band at 175 nm should lead to the heterolytic cleavage of the Sn–I bond to form the ionic primary products exclusively, whereas absorption into the shoulder at 250 nm induces the homolytic breaking with formation of the radical products.

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