mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-07 06:33:52 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
|
# Molecule : Carbon monoxyde
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : TBE
|
||
|
|
# geom :
|
||
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
|
1 1 A_1 1 1 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.49 93.1 0.084 false
|
||
|
|
1 1 A_1 1 1 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 93.3 _ false
|
||
|
|
1 1 A_1 1 1 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 91.8 _ false
|
||
|
|
1 1 A_1 1 1 \Sigma^+ {\mathrm{R}} 8.49 91.5 0.003 false
|
||
|
|
1 1 A_1 2 1 \Sigma^+ {\mathrm{R}} 8.49 92.9 0.2 false
|
||
|
|
1 1 A_1 1 1 \Pi {\mathrm{R}} 8.49 92.4 0.053 false
|
||
|
|
1 1 A_1 1 3 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.49 98.7 _ false
|
||
|
|
1 1 A_1 1 3 \Sigma^+ {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 98.7 _ false
|
||
|
|
1 1 A_1 1 3 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 98.4 _ false
|
||
|
|
1 1 A_1 1 3 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 97.5 _ false
|
||
|
|
1 1 A_1 1 3 \Sigma^+ {\mathrm{R}} 8.49 98.0 _ false
|