Table 1 The experimental and theoretical adiabatic detachment energies (ADEs) of ThC−, the vibrational frequencies (in cm−1) and the corresponding electronic states of ThC− and ThC

From: The unusual quadruple bonding of nitrogen in ThN

Peak

Peak position (exp.)

ADEs (exp.)

ADEs (theo.)

Freqa (exp.)

Freq (theo.)

Final SO state

hb

1.474 (1)

  

710

773

 

X

1.562 (1)

1.562(1)

1.52 (ADE1)

815

847

3∑0+ + 3∑1+

a

1.663 (1)

     

A

1.693 (1)

1.692(1)

1.66 (ADE2)

694

 

1∑0+

b

1.763 (1)

     

c

1.779 (1)

     

d

1.863 (1)

     
  1. The theoretical ADE1 was calculated at the CCSD(T) level. The energy difference between second vertical detachment energy (VDE2) and first vertical detachment energy (VDE1) calculated at the SO-CASPT2 level was added to ADE1 to generate the ADE2. The vibrational frequency calculations were performed at the CCSD(T) level. AVQZ and VQZ-PP basis sets were used for C and Th, respectively, for all CCSD(T) calculations, while AVTZ and VTZ-PP basis sets were used in SO-CASPT2 calculation. All energies are in eV and all vibrational frequencies are in cm−1.
  2. aThe value of the first vibration interval ΔG1/2.
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