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Calculated spectroscopic constants for the adiabatic S Λ Σ and Ω states of Ba2

S Λ Σ  statesTe (cm-1)ωe (cm-1)Re (Å)Be (cm-1)ωe χe (cm-1)
(1) 1Σg+0354.8810.01030.204
(2) 1Σg+ (a)9 763963.6240.01870.710
(2) 1Σg+ (b)9 228993.6150.01880.283
(3) 1Σg+11 868643.9230.01600.048
(1) 3Σg+9 283354.8660.01040.211
(1) 3Σg-5 014933.5830.01910.094
(1) 1Πg2 927843.8920.01620.156
(2) 1Πg11 701604.3180.01320.115
(1) 3Πg3 090813.8930.01620.200
(2) 3Πg9 663564.4040.01270.142
(1) 1Δg7 507863.5540.01940.330
(1) 1Σu+5 956704.0830.01470.163
(2) 1Σu+13 141594.6380.01140.221
(1) 3Σu+4 900674.1260.01440.177
(2) 3Σu+9 073574.5020.01210.144
(1) 5Σu-8 741833.6800.01810.067
(1) 1Πu8 846923.5730.01920.483
(2) 1Πu11 091713.8290.01670.081
(1) 3Πu7 616603.8040.01700.300
(2) 3Πu9 630593.8690.01640.0160
(1) 1Δu8 841624.1760.01410.209
(1) 3Δu7 576574.1840.01400.244

 

 

Ω statesMain ParentTe (cm-1)ωe (cm-1)Re (Å)Be (cm-1)ωe χe (cm-1)
(1) 0g+(1) 1Σg+0364.9050.01020.210
(1) 0g-(1) 3Πg2 831803.9440.01580.184
(2) 0g-(1) 3Σg+9 058384.6850.01120.155
(3) 0g-(2) 3Πg9 803544.5550.01180.191
(1) 1g(1) 3Πg2 744803.9080.01610.192
(2) 1g(1) 1Πg3 249793.8940.01620.159
(3) 1g(1) 3Σg-5 1141213.6900.01800.450
(1) 2g(1) 3Πg3 346803.9560.01570.189
(2) 2g(1) 1Δg7 516923.6210.01870.472
(1) 0u+ (a)(1) 1Σu+5 927684.0000.01530.245
(1) 0u+ (b)(1) 1Σu+5 913774.0330.01510.320
(3) 0u+(2) 3Πu9 362633.9540.01570.204
(1) 0u-(1) 3Σu+4 893664.1850.01400.186
(1) 1u(1) 3Σg+4 895664.1960.01390.180
(a) From the adiabatic curve.
(b) From the diabatic curve (See text in reference below).

Reference

Created November 3, 2015, Updated August 25, 2016