How to compute “lz momentum matrix element"

[XX Liu]

Dear Molpro developers and users,

I want to compute “lz momentum matrix element ‘’   between the X2sigma+ and A2pi states, and our final propose is to calculate the transition probability of the PECs of the two states at crossing point via  nonradiation transition. In fact,  we need to know the  nonadiabatic coupled matrix elements to computed the transition probability. Fistly, we need to compute  "lz momentum matrix element ‘’  between the X2sigma+ and A2pi states, written as < X2sigma+ |lz| A2pi>, is there any one knows how to compute  lz momentum matrix element of the two states with the same  spin multiplicity and  different symmetries. In a molpro input, we use the keyword "tran,lz" to compute lz matrix element, and the output file was't print the lz value between the two states, it only print the lz value of (-1 i) between the pi and pi states, I don't know why  the output file didn‘t print the lz value between  the X2sigma+ and A2pi.

[Peter Knowles]

Both Sigma and Pi states are eigenfunctions of the L_z operator, and therefore the L_z matrix element between them is zero. The code does not even calculate this value, since, in the C2v abelian subgroup that is adopted, L_z carries the A_2 representation, and therefore is the wrong symmetry for coupling A_1 with B_1 or B_2.

Peter

On 24 May 2024, at 08:13, XX Liu <liu109...@gmail.com> wrote:

External email to Cardiff University - Take care when replying/opening attachments or links.

Nid ebost mewnol o Brifysgol Caerdydd yw hwn - Cymerwch ofal wrth ateb/agor atodiadau neu ddolenni.

Dear Molpro developers and users,

I want to compute “lz momentum matrix element ‘’   between the X2sigma+ and A2pi states, and our final propose is to calculate the transition probability of the PECs of the two states at crossing point via  nonradiation transition. In fact,  we need to know the  nonadiabatic coupled matrix elements to computed the transition probability. Fistly, we need to compute  "lz momentum matrix element ‘’  between the X2sigma+ and A2pi states, written as < X2sigma+ |lz| A2pi>, is there any one knows how to compute  lz momentum matrix element of the two states with the same  spin multiplicity and  different symmetries. In a molpro input, we use the keyword "tran,lz" to compute lz matrix element, and the output file was't print the lz value between the two states, it only print the lz value of (-1 i) between the pi and pi states, I don't know why  the output file didn‘t print the lz value between  the X2sigma+ and A2pi.

--
You received this message because you are subscribed to the Google Groups "molpro-user" group.
To unsubscribe from this group and stop receiving emails from it, send an email to molpro-user...@googlegroups.com.
To view this discussion on the web, visit https://groups.google.com/d/msgid/molpro-user/faa164fb-a9e1-4876-b362-f444830b6bc3n%40googlegroups.com.

[Alexander MITRUSHCHENKOV]

Hi,

There are no LZ matrix elements between Sigma and Pi, only LX and LY (by angular momentum rules or by symmetry).

Best wishes

Alexander

------------------------------------------------------------

Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Univ Gustave Eiffel
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov AT univ-eiffel.fr

Le 24 mai 2024 à 09:13, XX Liu <liu109...@gmail.com> a écrit :

Dear Molpro developers and users,

I want to compute “lz momentum matrix element ‘’   between the X2sigma+ and A2pi states, and our final propose is to calculate the transition probability of the PECs of the two states at crossing point via  nonradiation transition. In fact,  we need to know the  nonadiabatic coupled matrix elements to computed the transition probability. Fistly, we need to compute  "lz momentum matrix element ‘’  between the X2sigma+ and A2pi states, written as < X2sigma+ |lz| A2pi>, is there any one knows how to compute  lz momentum matrix element of the two states with the same  spin multiplicity and  different symmetries. In a molpro input, we use the keyword "tran,lz" to compute lz matrix element, and the output file was't print the lz value between the two states, it only print the lz value of (-1 i) between the pi and pi states, I don't know why  the output file didn‘t print the lz value between  the X2sigma+ and A2pi.