From owner-chemistry@ccl.net Wed Apr 13 05:27:00 2011
From: "Sanjay Bharathwaj computationalchemist_+_gmail.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: Comparison of Energy Levels with PES
Message-Id: <-44356-110413052539-27264-kVTSkRPlC6H7AxR9lDtQ8Q-,-server.ccl.net>
X-Original-From: Sanjay Bharathwaj <computationalchemist-*-gmail.com>
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Date: Wed, 13 Apr 2011 11:25:31 +0200
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Sent to CCL by: Sanjay Bharathwaj [computationalchemist]~[gmail.com]
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Dear Colleagues,

I am trying to simulate the photo electron spectra
for which i am using Density Functional Theory.

I wanted to ask you, if we can compare the energies of the
orbital obtained from DFT calculations to that of the energy levels
where peaks are obtained on the spectrum.

For example, in my experiment spectrum, i have a peak at 205 eV, and
i have a orbital on my calculation at -207 eV.

Is the both can be compared directly.
which assumes that the electron on 207 eV is released on the experiments.

If not, which factors should i consider to simulate the PES.

look forward for your favorable reply.

Best regards,
Sanjay







-- 
Regards,
Dr. Sanjay Bharathwaj Kumar,
Dharmendra Institute of Technology,
India.

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Dear=A0Colleagues,<div><br></div><div>I am trying to simulate the photo ele=
ctron spectra=A0</div><div>for which i am using Density Functional Theory.<=
/div><div><br></div><div>I wanted to ask you, if we can compare the energie=
s of the</div>
<div>orbital obtained from DFT calculations to that of the energy levels</d=
iv><div>where peaks are obtained on the spectrum.</div><div><br></div><div>=
For example, in my experiment spectrum, i have a peak at 205 eV, and</div>
<div>i have a orbital on my calculation at -207 eV.</div><div><br></div><di=
v>Is the both can be compared directly.</div><div>which assumes that the el=
ectron on 207 eV is released on the experiments.</div><div><br></div><div>
If not, which factors should i consider to simulate the=A0PES.</div><div><b=
r></div><div>look forward for your=A0favorable=A0reply.</div><div><br></div=
><div>Best regards,</div><div>Sanjay</div><div><br></div><div><br></div><di=
v>
<br clear=3D"all"><br></div><div><br></div><div><br></div><div><br>-- <br>R=
egards,<br>Dr. Sanjay Bharathwaj Kumar,<br>Dharmendra Institute of Technolo=
gy,<br>India.<br>
</div>

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