Table 2. Spectroscopic Parameters for the X²Σ⁺ and 13 Excited States of the CaCs Molecule.

states (2s+1Λ)	method	Te (cm–1)	ΔTe/Te %	Re (Å)	ΔRe/Re %	ωe (cm–1)	Δωe/ωe %	Be (cm–1)	ΔBe/Be %	De (cm–1)	|μe| (au)
X2Σ+	MRCI	0		4.978	+3.6	41.44	–23.9	0.0221	–6.8	894.192	3.762
	perturbation	0		5.156		31.52		0.0206
(1)2Π	MRCI	4034.09	+8.2	4.254	–0.3	84.00	+1.9	0.0302	+0.7	6691.755	11.222
	perturbation	4366.76		4.240		85.62		0.0304
(2)2Σ+	MRCI	6824.70	+6.9	4.899	+0.08	59.37	+3.9	0.0228	0.0	3890.082	4.189
	perturbation	7295.34		4.903		61.68		0.0228
(2)2Π	MRCI	10 912.00	+1.8	4.990	+2.5	41.38	–7.7	0.0220	–5.0	3545.286	2.779
	perturbation	11 110.40		5.113		38.17		0.0209
(1)4Π	MRCI	11 855.64	+1.0	4.711	+1.2	60.39	–6.0	0.0248	–2.8	2600.873	9.495
	perturbation	11 970.20		4.767		56.79		0.0241
(4)2Σ+	MRCI	13 624.61	+13.4	4.802	–4.3	78.07	+26.9	0.0237	+9.3	6994.970	0.482
	perturbation	15 458.38		4.596		99.04		0.0259
(1)2Δ	MRCI	14 747.09	+5.7	4.200	–0.4	81.19	+2.7	0.0310	+1.0	9382.437	11.967
	perturbation	15 586.57		4.183		83.42		0.0313
(3)2Π	MRCI	14 819.56	+7.5	4.516	+0.4	67.55	–14	0.0268	–3.0	6104.507	6.275
	perturbation	15 928.58		4.589		58.08		0.0260
(1)4Δ	MRCI	14 987.06	+5.36	4.077	+0.2	82.63	+12.5	0.0329	–0.3	9174.208	10.343
	perturbation	15 790.82		4.086		92.94		0.0328
(4)2Π	MRCI	17 737.17	+2.0	5.204	–2.8	57.06	+13.7	0.0202	+6.0	6503.924	1.307
	perturbation	18 092.90		5.056		64.91		0.0214
(2)4Π	MRCI	19 238.21	+0.08	5.412	–0.6	40.12	+14	0.0187	+1.1	4886.337	2.304
	perturbation	19 254.39		5.379		45.75		0.0189
(3)4Π	MRCI	21 112.83	+1.2	5.154	+3.5	48.97	–1.5	0.0206	–5.8	3130.329	5.347
	perturbation	21 370.67		5.334		48.23		0.0194
(5)2Π	MRCI	22 048.66	+0.8	4.857	+5.9	55.01	–23.3	0.0232	–10.8	2232.292	1.929
	perturbation	22 226.51		5.142		42.20		0.0207
(1)4Σ–	MRCI	22 747.93	+2.0	4.911	+10.7	36.86	–33.0	0.0227	–18.5	1540.725	7.521
	perturbation	23 197.12		5.437		24.69		0.0185