An ab initio calculation of the zero‐field splitting parameters of the 3A′′ state of formaldehyde

1980 ◽  
Vol 73 (2) ◽  
pp. 865-869 ◽  
Author(s):  
Ernest R. Davidson ◽  
James C. Ellenbogen ◽  
Stephen R. Langhoff
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting

Ab initio calculation of the zero-field splitting parameters of vinylmethylene

1983 ◽  
Vol 87 (24) ◽  
pp. 4833-4839 ◽  
Author(s):  
David Feller ◽  
Weston Thatcher Borden ◽  
Ernest R. Davidson
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting

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
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