CCL:G: Raman intensity Vs Static polarizability
- From: favaro <laurent.favaro++u-psud.fr>
- Subject: CCL:G: Raman intensity Vs Static polarizability
- Date: Thu, 27 Nov 2008 00:29:16 +0100
Sent to CCL by: favaro [laurent.favaro _ u-psud.fr]
Units are expressive : (Angstroms)exp(4)/ Atomic Mass Unit
should not be compared with experimental intensity units.
Despite, trends, for similar compounds, are very interesting.
Even experiments are very difficult to compare.
Absolute intensity measures are challenging.
zborowsk]|[chemia.uj.edu.pl a écrit :
Sent to CCL by: zborowsk**chemia.uj.edu.pl
Sent to CCL by: favaro [laurent.favaro[#]u-psud.fr]
Do you mean that G03 does not calculate Raman Cross-section ?
I believe you are wrong.
Gaussian calculates Raman Activities, not Raman Intensities, and obviously
it is not the same. Raman Activities cannot be compared directly with
experimental Raman spectra.
zborowsk]*[chemia.uj.edu.pl a écrit :
Sent to CCL by: zborowsk|,|chemia.uj.edu.pl
Dear Mi Yang
I want to warn you if you are Gaussian user.
Gaussian does not calculate Raman Intensities
Sent to CCL by: favaro [laurent.favaro|*|u-psud.fr]
Raman intensity is related to the square
of the derivative of polarizability with respect
to the normal coordinates of the vibrationnal mode.
Mi Yang miyang3790_+_gmail.com a écrit :
Sent to CCL by: "Mi Yang" [miyang3790*gmail.com]
Dear CCL users,
I need some comments or refs about my problem. I am studying the
interaction of a metal with a boron cluster. I found the large increase
of static polarizability and hyperpolarizability upon interaction of
metal atom to that boron cluster. I also calculated the Raman spectrum
which also showed high increase of intensity in metal boron cluster. I
read some indirect relationship b/m these two properties but now in
of my best efforts I could not find the direct relationship between
Static polarizability and Raman intensity. Anybody who knows any ref or
comments about this relationship (Static
polarizability/hyperpolarizability and Raman intensity) would be highly