<![CDATA[Multiwfn forum / Magnetic moment]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=983 The most recent posts in Magnetic moment. Thu, 04 Apr 2024 14:25:02 +0000 FluxBB <![CDATA[Re: Magnetic moment]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3763#p3763

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

dummy@example.com (solan) Thu, 04 Apr 2024 14:25:02 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3763#p3763
<![CDATA[Re: Magnetic moment]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3762#p3762

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

dummy@example.com (sobereva) Thu, 04 Apr 2024 11:29:22 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3762#p3762
<![CDATA[Re: Magnetic moment]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3761#p3761

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?

dummy@example.com (solan) Thu, 04 Apr 2024 10:14:30 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3761#p3761
<![CDATA[Re: Magnetic moment]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3760#p3760

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).

dummy@example.com (solan) Thu, 04 Apr 2024 07:43:39 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3760#p3760
<![CDATA[Re: Magnetic moment]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3759#p3759

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.

dummy@example.com (sobereva) Wed, 03 Apr 2024 20:11:12 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3759#p3759
<![CDATA[Magnetic moment]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3758#p3758

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.

dummy@example.com (solan) Wed, 03 Apr 2024 09:27:56 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3758#p3758
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