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Table A.5

Radial parameters (in cm−1) adopted for the calculations in Cu IV.

Configuration Parameter HFR Fitted Ratio Note (a)
Even parity
3d8 Eav 17 190 16 729
F2(3d,3d) 112 092 98 330 0.877
F4(3d,3d) 69 989 60 209 0.860
α 0 91
β 0 −237
ζ3d 903 910 1.007
3d74s Eav 147 324 152 124
F2(3d,3d) 118 491 103 197 0.871
F4(3d,3d) 74 277 65 197 0.878
α 0 99
β 0 −350
ζ3d 978 979 1.001
G2(3d,4s) 12 035 10 802 0.898
3d75s Eav 325 664 330 393
F2(3d,3d) 119 486 102 897 0.861
F4(3d,3d) 74 953 65 472 0.874
α 0 100 F
β 0 −350 F
ζ3d 986 986 1.000 F
G2(3d,4s) 2897 2608 0.900 F
3d74d Eav 312 783 320 069
F2(3d,3d) 119 438 103 540 0.867
F4(3d,3d) 74 922 64 201 0.857
α 0 73
β 0 361
ζ3d 985 1021 1.037
ζ4d 68 68 1.000 F
F2(3d,4d) 13 224 12 461 0.942
F4(3d,4d) 5529 5503 0.995
G0(3d,4d) 5169 3754 0.726 R
G2 (3d,4d) 5040 3660 0.726 R
G4 (3d,4d) 3651 2651 0.726 R
3d6 4s2 Eav 334 825 345 297
F2 (3d,3d) 124 695 112 225 0.900 F
F4 (3d,3d) 78 447 70 603 0.900 F
α 0 0 F
β 0 0 F
ζ3d 1056 1056 1.000 F
           
Odd parity
3d7 4p Eav 218 061 224 378
F2 (3d,3d) 118 845 103 882 0.874
F4 (3d,3d) 74 519 64 989 0.872
α 0 101
β 0 −313
ζ3d 980 1005 1.026
ζ4p 1185 1383 1.168
F2 (3d,4p) 23 861 22 879 0.959
G1 (3d,4p) 8425 7395 0.878
G3 (3d,4p) 7571 7132 0.942

Notes. (a) F: parameter fixed to its ab initio value; R: ratios of these parameters have been fixed in the fitting process

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