scholarly journals Cover Feature: Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets (ChemPhysChem 1/2022)

ChemPhysChem ◽  
2022 ◽  
Vol 23 (1) ◽  
Author(s):  
Tilmann Bodenstein ◽  
Andreas Heimermann ◽  
Karin Fink ◽  
Christoph Wüllen
Keyword(s):  
Single Molecule ◽  
Configuration Interaction ◽  
Spin Orbit ◽  
Single Molecule Magnets ◽  
Complete Active Space ◽  
Active Space

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.

scholarly journals Size-consistent self-consistent configuration interaction from a complete active space: Excited states

1998 ◽  
Vol 109 (19) ◽  
pp. 8275-8282 ◽  
Author(s):  
N. Ben Amor ◽  
D. Maynau ◽  
J. Sánchez-Marı́n ◽  
I. Nebot-Gil ◽  
S. Evangelisti
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Complete Active Space ◽  
Active Space ◽  
Self Consistent

Complete active-space configuration interaction with optimized orbitals: Application to Li2

1995 ◽  
Vol 55 (3) ◽  
pp. 277-280 ◽  
Author(s):  
Stefano Evangelisti ◽  
Gian Luigi Bendazzoli ◽  
Laura Gagliardi
Keyword(s):  
Configuration Interaction ◽  
Complete Active Space ◽  
Active Space

Assessment of minimal active space CASSCF-SO methods for calculation of atomic Slater-Condon and spin-orbit coupling parameters in d- and f-block ions

2021 ◽  
Author(s):  
Alvin J Walisinghe ◽  
Nicholas F Chilton
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Transition Metal Ions ◽  
Coupling Constants ◽  
Oxidation States ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Complete Active Space ◽  
Active Space ◽  
Coupling Parameters

Slater-Condon parameters and the spin-orbit (SO) coupling constants for various oxidation states of transition metal ions (3d/4d/5d) and trivalent f-block ions were calculated using minimal active space complete active space...

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