Greetings everyone! I am doing a research on disaccharide glycolipid, a sugar molecule. I did optimization and frequency calculation on the sugar molecule via Gaussian. In order to discover the hydrogen bonding among the atoms I used the AIM 2000 software. I get a positive V(r), electronic potential energy density, value in AIM. But, literatures claim it should be a negative value. So, I'm a bit confused that how should I get a negative value? Can anyone help me on this? Thank you so much in advance.
I suggest you use Multiwfn to carry out the AIM analysis, which is quite fast and freely available at http://sobereva.com/multiwfn. There is a detailed analysis example in Section 4.2.1 of the manual. As you can see from the example, the V(r) at BCP of a typical hydrogen bond is a negative value, and this value is used to evaluate binding energy of the H-bond.
I suggest you use Multiwfn to carry out the AIM analysis, which is quite fast and freely available at http://sobereva.com/multiwfn. There is a detailed analysis example in Section 4.2.1 of the manual. As you can see from the example, the V(r) at BCP of a typical hydrogen bond is a negative value, and this value is used to evaluate binding energy of the H-bond.
Dear Rinna,
While I highly suggest you to use Multiwfn, within AIM 2000, whenever you obtained a positive value for V(r) you can simply multiple this value by -1. You can check to easily find that the positive value of V(r) multiplied by -1 is exactly identical to the value generated by Multiwfn.
Regards,
Saeed
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