Accurate transition and hyperfine data in Ag I from the multiconfiguration Dirac–Hartree–Fock and relativistic coupled-cluster methods

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Table 2

Calculated excitation energies (in cm⁻¹) at different layers using the MCDHF/RCI method compared with experimental values from the NIST ASD database (Kramida et al. 2024).

State	Layer 1	Layer 2	Layer 3	Layer 4	Layer 5	Layer 6	FT	Experiment
4d¹⁰5s ²S 1_/2					0	0		0
4d¹⁰5p ²P_1/2	29 666.09	30 354.06	30 471.03	30 566.38	30 582.32	30 603.42	30 603.42	29 552.057
4d¹⁰5p ²P_3/2	30 566.34	31 311.67	31 443.87	31 544.60	31 563.46	31 584.35	31 584.35	30 472.665
4d⁹5s^{2 2}D_5/2	37 669.11	38 789.07	39 066.71	39 222.35	39 260.77	39 305.78	31 323.21	30 242.298
4d⁹5s^{2 2}D_3/2	42 425.88	43 546.51	43 822.39	43 978.36	44 016.75	44 061.73	35 874.87	34 714.226
4d¹⁰6s ²S 1_/2	42 626.16	43 743.93	43 959.01	44 094.63	44 105.87	44 127.67	44 127.67	42 556.147
4d¹⁰6p ²P_1/2	48 319.60	49 518.92	49 757.99	49 909.21	49 941.78	49 969.91	49 969.91	48 297.406
4d¹⁰6p ²P_3/2	48 519.77	49 726.64	49 969.27	50 121.69	50 153.99	50 182.13	50 182.13	48 500.810
4d¹⁰5d ²D_3/2	48 769.42	49 978.98	50 236.71	50 400.94	50 425.84	50 453.33	50 453.33	48 743.969
4d¹⁰5d ²D_5/2	48 800.14	49 997.10	50 253.26	50 417.21	50 442.01	50 471.14	50 471.14	48 764.219
4d¹⁰7s ²S _1/2	55 498.52	56 793.66	53 384.75	53 548.46	53 580.45	53 604.78	53 604.78	51 886.965
4d¹⁰7p ²P_1/2	54 025.44	55 316.33	55 582.43	55 740.77	55 773.98	55 802.99	55 802.99	54 041.037
4d¹⁰7p ²P_3/2	54 104.65	55 397.83	55 665.92	55 825.00	55 856.35	55 885.40	55 885.40	54 121.108
4d¹⁰6d ²D_3/2	54 163.05	55 455.75	55 734.23	55 903.50	55 929.97	55 960.34	55 960.34	54 203.119
4d¹⁰4 f ²F_5/2	54 105.56	55 456.44	55 759.78	55 938.03	55 938.98	56 002.28	56 002.28	54 204.729
4d¹⁰4 f ²F_7/2	54 105.49	55 456.37	55 759.71	55 937.96	55 968.58	56 002.35	56 002.35	54 204.745
4d¹⁰6d ²D_5/2	54 178.48	55 465.47	55 743.41	55 912.57	55 968.65	55 969.55	55 969.55	54 213.564
4d¹⁰8s ²S _1/2	57 347.35	58 674.23	57 144.94	57 309.58	57 317.80	57 342.71	57 342.71	55 581.246

NCSF	13 867	23 803	36 501	51 961	70 183	91 167	91 167

Notes. The column “FT” reports the energies for which the diagonal elements of the Hamiltonian matrix were fine-tuned to give accurate transition energies to the ²P and ²F states. NCSFs is the total number of CSFs in the wave function expansion.

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