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Results tagged with spectroscopy
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user 13217
Use this tag for questions about spectroscopic methods in practice and in theory, especially where more specific tags for the individual method (such as [nmr-spectroscopy] or [ir-spectroscopy]) are not available.
16
votes
Accepted
Relationship between the symmetry number of a molecule as used in rotational spectroscopy an...
This is not in general true
Consider molecules a point group not containing inversion symmetry, e.g. $C_2$ hydrogen peroxide
The $C_2$ group has only two elements, $E$ and $C_2$, and the $C_2$ rotati …
- 1,939
7
votes
1
answer
2k
views
Oscillator Strength and Absorption Intensity in TDDFT
When I run a linear-response time-dependent DFT calculation in my favourite electronic structure program, for each excitation I'm given an oscillator strength, $f_i$, and transition dipole moment $$\b …
- 1,939