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solan

Member

Registered: 2024-04-02

Posts: 7

Magnetic moment

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

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,776

Website

Re: Magnetic moment

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

Member

Registered: 2024-04-02

Posts: 7

Re: Magnetic moment

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

Member

Registered: 2024-04-02

Posts: 7

Re: Magnetic moment

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

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,776

Website

Re: Magnetic moment

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

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

solan

Member

Registered: 2024-04-02

Posts: 7

Re: Magnetic moment

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