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Anne_Lin

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[交流] 怎么用FAC算碰撞截面

求助怎么用FAC算离子的碰撞激发截面呀

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rlafite

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-bash-4.2$ more Fe+2_eii.sf
# calculate the electron impact ionization cross sections of Fe+2
# # Fe: 1s(2) 2s(2) 2p(6) 3s(2) 3p(6) 3d(6) 4s(2)
# # # Fe+2: [Ar] 3d6
# #

SetAtom('Fe')
# 1s shell is closed
Closed('1s 3s 3p')
# Cr-like ground state
Config('2*8 3d6', group='fe17')
# V-like configuations
Config('2*7 3d6', group='fe18')

# solve the structure problem
ConfigEnergy(0)
OptimizeRadial(['fe17'])
ConfigEnergy(1)
Structure('Fe+2_f.lev.b', ['fe17'])
Structure('Fe+2_f.lev.b', ['fe18'])
MemENTable('Fe+2_f.lev.b')
PrintTable('Fe+2_f.lev.b', 'Fe+2_f.lev', 1)

# set the output collision energies
e = [500.0, 800.0, 1.0e3, 1.5e3, 2.0e3, 3.0e3, 4.2e3, 5.0e3, 6.0e3, 8.0e3, 10.0e3]
SetUsrCIEGrid($e)

CITable('Fe+2.ci.b', ['fe17'], ['fe18'])
PrintTable('Fe+2.ci.b', 'Fe+2.ci', 1)
2楼2024-09-05 00:38:59
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Anne_Lin

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引用回帖:
2楼: Originally posted by rlafite at 2024-09-05 00:38:59
-bash-4.2$ more Fe+2_eii.sf
# calculate the electron impact ionization cross sections of Fe+2
# # Fe: 1s(2) 2s(2) 2p(6) 3s(2) 3p(6) 3d(6) 4s(2)
# # # Fe+2:  3d6
# #

SetAtom('Fe')
# 1s shell i ...

请问那个lev.文件里面能级能量对应原子态应该怎么看呢?2p-1(1)3s+1(1)0

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3楼2024-09-05 22:19:20
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Anne_Lin

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引用回帖:
2楼: Originally posted by rlafite at 2024-09-05 00:38:59
-bash-4.2$ more Fe+2_eii.sf
# calculate the electron impact ionization cross sections of Fe+2
# # Fe: 1s(2) 2s(2) 2p(6) 3s(2) 3p(6) 3d(6) 4s(2)
# # # Fe+2:  3d6
# #

SetAtom('Fe')
# 1s shell i ...

非常感谢

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4楼2024-09-05 22:20:25
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rlafite

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小木虫: 金币+0.5, 给个红包,谢谢回帖
引用回帖:
3楼: Originally posted by Anne_Lin at 2024-09-05 02:19:20
请问那个lev.文件里面能级能量对应原子态应该怎么看呢?2p-1(1)3s+1(1)0
...

the number before the parenthesis is the number of electrons of the subshell. e.g., 2p+3 is 3 electrons on 2p+ shell, or 2p_3/2
the number in the parenthesis is the total angular momentum of the subshell.
the number after is the total angular momentum after coupling all previous subshells.
Kappa =Orbital symmetries (emitted)
5楼2024-09-06 01:02:43
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Anne_Lin

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引用回帖:
5楼: Originally posted by rlafite at 2024-09-06 01:02:43
the number before the parenthesis is the number of electrons of the subshell. e.g., 2p+3 is 3 electrons on 2p+ shell, or 2p_3/2
the number in the parenthesis is the total angular momentum of the su ...

谢谢您的解答:

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6楼2024-09-06 11:31:09
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