Ab initio calculations of spin–orbit contribution to the zero-field splitting tensors of nπ∗ excited states by the CASSCF method with MRMP2 energy correction

2009 ◽  
Vol 477 (4-6) ◽  
pp. 369-373 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Masahiro Kitagawa ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Zero Field ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Energy Correction

An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin–orbit contributions are affected

2014 ◽  
Vol 16 (19) ◽  
pp. 9171-9181 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Masahiro Kitagawa ◽  
...  
Keyword(s):  
Ab Initio ◽  
High Spin ◽  
Heavy Atom ◽  
Zero Field ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Ab Initio Mo

The CASSCF and hybrid CASSCF–MRMP2 methods reproduce the ZFS tensors of spin-septet 2,4,6-trinitrenopyridines, focusing on the heavy atom effects on the spin–orbit terms of the tensors.

Ab initio and DFT studies of the spin–orbit and spin–spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds

2011 ◽  
Vol 13 (15) ◽  
pp. 6970 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Masahiro Kitagawa ◽  
...  
Keyword(s):  
Ab Initio ◽  
Zero Field ◽  
Spin Orbit ◽  
Dft Studies ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Ab Initio And Dft

Ab initio calculations of zero-field splitting parameters in linear polyacenes

2003 ◽  
Vol 286 (1) ◽  
pp. 127-137 ◽  
Author(s):  
O. Loboda ◽  
B. Minaev ◽  
O. Vahtras ◽  
B. Schimmelpfennig ◽  
H. Ågren ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting

Ab initio calculations of zero-field splitting parameters

2002 ◽  
Vol 279 (2-3) ◽  
pp. 133-142 ◽  
Author(s):  
O. Vahtras ◽  
O. Loboda ◽  
B. Minaev ◽  
H. Ågren ◽  
K. Ruud
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting

Behaviour of DFT-based approaches to the spin–orbit term of zero-field splitting tensors: a case study of metallocomplexes, MIII(acac)3 (M = V, Cr, Mn, Fe and Mo)

2017 ◽  
Vol 19 (44) ◽  
pp. 30128-30138 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Takeji Takui
Keyword(s):  
Ab Initio ◽  
Zero Field ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Dft Methods ◽  
Field Splitting

Zero-field splitting tensors of MIII(acac)3 complexes are calculated using ab initio and DFT methods.

Sign in / Sign up

Export Citation Format

Share Document