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Re: How to extract transition life time from TDDFT calculation

sanya
sanya@photonics.ru

>I would like to study the dynamic of a fluorescent process of organic dyes, so I had tried to do some TDDFT calculation using Firefly. From this calculation I could extract the transition energies and their oscillator strength, but I could not find their transition life time. How could I extract or obtain the transition life time using Firefly. Thank you very much in advance.

The transition lifetime t is related to the oscillator strength:

t = kr-1 (kr is the radiative rate constant in s-1);
kr = (2p/c)(ni0)2f0i, where n is the transition frequency in cm-1, c is the speed of light in atomic units, and f is the (dimensionless) oscillator strength.

However, I am not sure about the coefficient, because different authors give different coefficients depending on the units they use.

See also http://arxiv.org/abs/physics/0202029, Table I.

[ This message was edited on Mon Mar 2 '09 at 1:48am by the author ]

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