agust,www,...januar09/Profun ak.ppt

1) 1) Ed(0), J´=0 – EVv´=8,J´=0 = cm-1 3) 3) Ef(2), J´=5 – EVv´=8,J´=5 = cm-1 2) EVv´=9, J´=5 – EDv´=0,J´=5 = cm-1 2) 4) 4) EVv=10, J´=3 – Egv=0 J´=3 = cm-1 agust,heima,...january09/Profun ak.pxp <= agust, heima,...january09Term values for triplet paper kmak.xls

f3D1 (0) av term DE(f3D1- D1Pi1) D 1  1 (v´=0) J´ agust, heima,...january09/Term values for triplet paper kmak.xls Term f3D1 (v=0) 82544, , , , , , ,74 J' Term g3Sm0(0) 83088, , , , , , ,1 DE(g3Sm0p -f3D1) 559,00 547,91 532,60 513,03 489,67 461,60  =1 / heterogeneous triplet Term f3D1 (0) J' , , , , , , ,74 av terms 83288, , , ,34 DE(g3Sm 1-f3D1 744,20 745,40 744,10 733,77 697,87 g3Sm1 Term f3D1 (0)g3Sp1(v=0) J'New State DE(f3D1- g3Sp1) 0Q ,07Q 82541,7 2, ,60S 82582,3 3, ,27S 82643,7 3, ,51S 82725,7 3, ,47S 82827,9 4, ,54S 82950,2 6, ,74S 83092,2 8, ,1  =0 homogeneous triplet singlet  =0 homogeneous triplet  =0 homogeneous triplet Term f3D1 (0) 82544, , , , , , ,74 J' Term V1S (9) 82839, , , , , , , ,23 DE(f3D1- Vv9) -303, , , , ,67 -30,19 71,51  =1 / heterogeneous triplet singlet Term g3Sp1(v= 0) New State Q 82541, , , , , , , ,1 J' Term V1S (9) 82839, , , , , , , ,23 DE(g3Sp1(v =0)-Vv9) -305, , , , ,24 -36,53 62,97

agust,heima,...january09/Profun ak.pxp <= agust, heima,...january09Term values for triplet paper kmak.xls

EE f 3  1 – D 1  1 J´ agust,heima,...january09/Profun ak.pxp <= agust, heima,...january09Term values for triplet paper kmak.xls

EE f 3  1 – g 3  + 1 J´ agust,heima,...january09/Profun ak.pxp <= agust, heima,...january09Term values for triplet paper kmak.xls

EE f 3  1 - V,v´=9 J´ agust,heima,...january09/Profun ak.pxp <= agust, heima,...january09Term values for triplet paper kmak.xls

EE g 3   1 - V,v´=9 J´ agust,heima,...january09/Profun ak.pxp <= agust, heima,...january09Term values for triplet paper kmak.xls

EE f 3  1 - g 3  - 0 J´ agust,heima,...january09/Profun ak.pxp <= agust, heima,...january09Term values for triplet paper kmak.xls

agust,heima,...january09/Profun ak.pxp <= agust, heima,...january09 / Term values for triplet paper kmak.xls EE f 3  1 - g 3  - 1 J´

The question arose whether the “New state” (assigned as g 3  + (1) from Q lines) could simply be Q lines for the f 3  1 <-<-X 1  + ??? Factors which favour that are: 1) Term values for “New state” (derived from Q lines; Term values for triplet paper kmak.xls ) are close to that for f 3  1 derived from S lines (see slides 3, 7 And 8 above) 2) B´s are similar: B´(“New state” ) cm -1 ; B´(f 3  1 ) = cm -1 3) 0 ´s are similar: 0 (New state) = cm -1 ; f 3  1 ) = cm -1 Arguments agains it (from KM): 1) Although difference in term values is small it is significant and simultaneous simulation of line positions for Q lines in the “New state” spectrum and line positions for S lines in the f 3  1 <-<-X 1  + spectrum can not be done for a unique set of B´(and D´) values: Thus if the S lines are fitted the position of the Q lines will be at higher cm-1 and close to the Q line near cm-1 which Green et al assigned as the Q line peak for the f 3  1 <-<-X 1  + spectrum. 2) The single peak at cm -1 which Green et al. assigned as the Q line peak can not be assigned to any other nearby system which favours the Greens assignment.

3) A single peak for a Q line serie is obtained for  = 1 (i.e. For  ´ = 1 (  ´´=0), whereas different shapes are obtained for  = 0 and  = 2, roughly:  =0  =1  =2 Hunds case c  =0  =1  =2 Hunds cas a-b 3  + (1) assuming Hunds case (b) 3  (1) assuming Hunds case (c) 3  (1) assuming Hunds case (a) 3  + (1) assuming Hunds case (c) Most likely a) a) Shape closes to that observed for “new state” 4) Good fit was obtained for P and R lines using the other set Of B´and D´values derived by Green et al.