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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2022-10-30 09:19:16
- liujie2022
- Member
- Registered: 2022-08-30
- Posts: 14
How to set NACTEL and CHAR for Pu ion with unknown oxidation state?
Dear Molcas developers and users:
I am going to calculate the magnetic properties of Pu(Plutonium) ion with an unknown oxidation state. However, I have a question about how to set the keywords NACTEL and CHAR.
The electronic configuration of Pu atom is (5f^6)(7s^2). If I assume its oxidation is +4, the number of the remained unpaired valence electrons would be 4f^4. Now, I am not sure which one is the correct choice in the following cases.
case 1:
NACTEL
4 0 0
CHAR
0case 2:
NACTEL
4 0 0
CHAR
-2Thanks for your replies in advance.
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#2 2022-10-30 17:11:35
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: How to set NACTEL and CHAR for Pu ion with unknown oxidation state?
If you have an isolated atom with an oxidation state of +4, the total charge is +4, isn't it?
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#3 2022-10-31 01:38:31
- liujie2022
- Member
- Registered: 2022-08-30
- Posts: 14
Re: How to set NACTEL and CHAR for Pu ion with unknown oxidation state?
I'm sorry i haven't offered sufficient information. The system is composed of Pc2 ([C32H16N8]2) ligands and a central Pu atom. I don't know the actual oxidation of Pu ion, and I assume that is +4. So the active electrons should be four 5f electrons (or six 5f electrons, I'm not sure), is that right？ Thus, I'm not sure what the correct values of NACTEL and CHAR are.
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#4 2022-10-31 09:45:18
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: How to set NACTEL and CHAR for Pu ion with unknown oxidation state?
You must know the total number of electrons in your system, and that gives you the charge. If you don't know how many electrons are in the active orbitals, I guess you'll have to try both and take the lowest energy (or the one that matches experimental properties).
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#5 2022-10-31 10:07:36
- liujie2022
- Member
- Registered: 2022-08-30
- Posts: 14
Re: How to set NACTEL and CHAR for Pu ion with unknown oxidation state?
I've got it. I'll try the possible configurations. Thanks for your reply.
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