Magnetic moment

solan · 2024-04-03 09:27:56

Hello again:

I'm reading an interesting article about chiroptical properties and TD-DFT (https://pubs.acs.org/doi/10.1021/acs.jpcc.0c11382). In their analyses, in addition to the usual values of electric moment and magnetic moment, they analyze the mμ, the component of m in the direction of the electric transition dipole moment μ. They said the calculation have been perfomed with Dalton2016. It is possible to compute this component with Gaussian?
In addition, since your program has demostrated to be very versatile and useful, it is posible to visualize this magnitude?

Thank you in advance.

sobereva · 2024-04-03 20:11:12

Gaussian also prints vector of transition magnetic moment in TDDFT task. You can easily manually use vector product to obtain its component in transition electric dipole moment.

solan · 2024-04-04 07:43:39

Following this reasoning I understand that this component can be calculed as: μ x m=|μ||m|sinθ. In a D2 molecule, both vector are alligned (angle is equal to 0 or 180). It means that in this case there ir 0 component of the magnetic moment is along the direction of the electric transition dipole moment?
Having into account that these molecules have excellent quiroptical properties it is more intuitive for me to have all the magnetic moment along the direction of the electric transition dipole moment (again, angle equal to 0 or 180 maximizes Rotatory Strength).

solan · 2024-04-04 10:14:30

I have been digging a little deeper into the issue and applying trigonometry the mμ can be calculated as: mμ =cos θ |m|. In this case the D2 molecules have all the magnetic moment along the electric moment, what makes sense. Is this correct?

sobereva · 2024-04-04 11:29:22

I don't know what is "ir 0 component"

cos θ |m| is the correct way of calculating component of m in the direction of transition electric dipole moment

solan · 2024-04-04 14:25:02

I think it has been a mistake while writing, this "there ir 0 component" should be "their all component".
Thanks you for your answer.

Multiwfn forum

#1 2024-04-03 09:27:56

Magnetic moment

#2 2024-04-03 20:11:12

Re: Magnetic moment

#3 2024-04-04 07:43:39

Re: Magnetic moment

#4 2024-04-04 10:14:30

Re: Magnetic moment

#5 2024-04-04 11:29:22

Re: Magnetic moment

#6 2024-04-04 14:25:02

Re: Magnetic moment

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