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The NASA AMES Polycyclic Aromatic Hydrocarbon Database

(PAHDB)
Robert Norris
October 29, 2010

1 Introduction
Polycyclic Aromatic Hydrocarbons (PAHs) are thought to exist in abundance in the interstellar medium.
Evidence for the presence of PAHs has been found in several studies dating back to the 1970s. The
NASA AMES PAHDB aims to be a complete resource of PAH spectra for astronomers. The database
consists of both experimentally measured and theoretical (calculated) spectra of 60 species and 575 species,
respectively at the time of this writing. The database currently offers tools to researchers for examining
3D models of PAHS, the spectra of PAHS, lists of vibrational states in PAHS, and adding the spectra of
PAHS together, both with and without an applied temperature.

2 Converting absorbtion spectra into emission spectra


When calculating an emission spectrum for a particular PAH species in the PAHDB, we use a model
that considers excitation of a single PAH with a single photon, and the resultant relaxation spectrum. In
order to do this, we must solve several computationally intense problems. One problem is finding the final
temperature of a PAH that has absorbed a photon. This is done by solving the following equations:
" #2
Z ∞ hcν
hcν
CV (T ) = k e− kT kT
g(ν)dν, (1)
− hcν
0 1−e kT

where g(ν) is given by:


n
X
g(ν) = δ(ν − νi ), (2)
i=1
and δ is the Dirac delta function.
Using this function, we then evaluate the following expression:
Z Tmax
CV (T )dT = hcν̄, (3)
Ti

where ν̄ is the average photon energy being absorbed by the PAH. In our case of a single photon absorbtion,
this is just the energy of the photon absorbed by the PAH. The temperature Tmax is found using a root-
finding algorithm on equation (3).
Once Tmax has been found, the following relation is used to find the radiated intensities (σi ) of each
mode:
X Z Tmax  −1
dT
4π σi B(νi , T ) dT = hcν, (4)
i T i
dt

1
where B(νi , T ) is the blackbody emission intensity given by the equation:

2hcνi3
B(νi , T ) = hcνi (5)
e kT̂ −1
dT
and dt
is given by:
4π X
σi B(νi , T ). (6)
CV (T ) i
Once the intensities have been found, the spectrum is calculated by adding together the emissions of
each transition. The emissions are modeled as Lorentzian peaks centered about the frequencies {νi }, peak
heights of {σi }, and with a HWHM determined by separate factors.

3 Future goals
The eventual goal in developing this tool is to allow astronomers to upload a spectrum, and have the PAH
database return a list of PAHs found in the spectrum, with their relative concentrations. The progress so
far is one of two major steps in achieving this goal. The next step is to use these data with a least-squares
fitting algorithm in order to find PAHs in astronomical spectra.