2019-11-12 15:21:35 +01:00
|
|
|
# Molecule : Dinitrogen
|
2019-11-12 19:25:21 +01:00
|
|
|
# Comment : Absorption energies of the dinitrogen molecule
|
|
|
|
|
# code : MRCC
|
2019-11-12 15:21:35 +01:00
|
|
|
# method : CCSDTQ,aug-cc-pVDZ
|
2019-11-12 19:25:21 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
|
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2019-11-12 15:21:35 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Energies (eV)
|
|
|
|
|
####################### ####################### ###############
|
|
|
|
|
# Spin Number Symm Spin Number Symm E_abs
|
|
|
|
|
1 1 A_1 1 1 \Pi_g 9.41
|
|
|
|
|
1 1 A_1 1 1 \Sigma_u^- 10.06
|
|
|
|
|
1 1 A_1 1 1 \Delta_u 10.43
|
|
|
|
|
1 1 A_1 1 1 \Sigma_g^+ 13.18
|
|
|
|
|
1 1 A_1 1 1 \Pi_u 13.13
|
|
|
|
|
1 1 A_1 1 1 \Sigma_u^+ 13.11
|
|
|
|
|
1 1 A_1 2 1 \Pi_u 13.56
|
|
|
|
|
1 1 A_1 1 3 \Sigma_u^+ 7.69
|
|
|
|
|
1 1 A_1 1 3 \Pi_g 8.05
|
|
|
|
|
1 1 A_1 1 3 \Delta_u 8.96
|
|
|
|
|
1 1 A_1 1 3 \Sigma_u^- 9.75
|
