User:TungstenEinsteinium/sandbox

This is a collection of matrices that are used in the calculation of Tanabe–Sugano diagrams, which are relevant to octahedral coordination complexes. Configuration interaction mixes all states sharing a term symbol, meaning there is one matrix per term symbol relevant to ligand field transitions. This is accomplished through electron–electron repulsion, calculated using the Laplace expansion of Coulombic potential. All matrices below are real and Hermitian and therefore symmetric; thus, only the upper triangle is listed. The and diagrams are trivial but are still included below.

Abridged Diagrams edit

Tanabe–Sugano diagrams generally do not show all ligand field states, instead highlighting states that are more likely to be observed. These diagrams are shown here plotted with C/B = 4.5.

 
d1 electron configuration
 
d2 electron configuration
 
d3 electron configuration
 
d4 electron configuration
 
d5 electron configuration
 
d6 electron configuration
 
d7 electron configuration
 
d8 electron configuration
 
d9 electron configuration

Matrices and Full Diagrams edit

The same matrices may be used for   and   ions. These matrices are Hermitian (and in fact symmetric), so only the upper triangle of entries are shown. For octahedral   ions with   and for tetrahedral   ions with  , a positive value of   should be used. For tetrahedral   ions with   and for octahedral   ions with  , a negative value of   should be used. For octahedral ions with up to five d electrons, the matrix is described by the electron configurations shown in the leftmost column; otherwise, the matrix is described be the electron configurations shown in the topmost row. Any contributions from the Racah   parameter have been subtracted, but can be reintroduced by adding   to all diagonal entries.

d1 and d9 Ions edit

Energy Matrix for   States
 
   
Energy Matrix for   States
 
   

d2 and d8 Ions edit

Energy Matrix for   States
   
     
   
Energy Matrix for   States
   
     
   
Energy Matrix for   States
   
     
   
Energy Matrix for   States
   
     
   
Energy Matrix for   States
 
   
Energy Matrix for   States
 
   
Energy Matrix for   States
 
   

d3 and d7 Ions edit

Energy Matrix for   States
         
           
         
       
     
   
Energy Matrix for   States
         
           
         
       
     
   
Energy Matrix for   States
       
         
       
     
   
Energy Matrix for   States
   
     
   
Energy Matrix for   States
 
   
Energy Matrix for   States
 
   
Energy Matrix for   States
 
   
Energy Matrix for   States
 
   

d4 and d6 Ions edit

Energy Matrix for   States
             
               
             
           
         
       
     
   
Energy Matrix for   States
             
               
             
           
         
       
     
   
Energy Matrix for   States
         
           
         
       
     
   
Energy Matrix for   States
         
           
         
       
     
   
Energy Matrix for   States
         
           
         
       
     
   
Energy Matrix for   States
       
         
       
     
   
Energy Matrix for   States
     
       
     
   
Energy Matrix for   States
   
     
   
Energy Matrix for   States
   
     
   
Energy Matrix for   States
 
   
Energy Matrix for   States
 
   
Energy Matrix for   States
 
   

d5 Ions edit

Energy Matrix for   States
                   
                     
                   
                 
               
             
           
         
       
     
   
Energy Matrix for   States