From owner-chemistry@ccl.net Mon Jul 13 13:02:00 2015
From: "Partha Sengupta anapspsmo++gmail.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: Rydberg orbital
Message-Id: <-51526-150713125734-11558-R1CsKOF+OEeWbDuDFb9dag**server.ccl.net>
X-Original-From: Partha Sengupta <anapspsmo[a]gmail.com>
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Sent to CCL by: Partha Sengupta [anapspsmo]-[gmail.com]
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Friends, How can I identify the Rydberg type orbital in Gaussview ?
What are the other criteria?
Partha

-- 


*Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya,
Burdwan*

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<div dir=3D"ltr"><div><div>Friends, How can I identify the Rydberg type orb=
ital in Gaussview ?<br></div>What are the other criteria?<br></div>Partha<b=
r clear=3D"all"><div><div><div><br>-- <br><div class=3D"gmail_signature"><d=
iv dir=3D"ltr"><div><b><i><font style=3D"background-color:rgb(255,255,255)"=
 color=3D"#0000ff" size=3D"2">Dr. Partha Sarathi Sengupta<br>Associate Prof=
essor<br>Vivekananda Mahavidyalaya, Burdwan</font></i></b></div></div></div=
>
</div></div></div></div>

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From owner-chemistry@ccl.net Mon Jul 13 14:58:01 2015
From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor||fluor.quimica.uniovi.es" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL: Rydberg orbital
Message-Id: <-51527-150713145425-31180-K60LMPSn8lFDUXg2n9RhDA+*+server.ccl.net>
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Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor===fluor.quimica.uniovi.es]
On Mon, Jul 13, 2015 at 10:27:29PM +0530, Partha Sengupta anapspsmo++gmail.com wrote:
> Friends, How can I identify the Rydberg type orbital in Gaussview ?
> What are the other criteria?

In principle a Rydberg orbital has nothing to do with a orbital
characteristic. Examine the energy related to the LUMO of your system.
If the orbital energy is highly above the LUMO it is a good candidate to
a Rydberg orbital.

To be more precise a Rydberg orbital is one that participates in a
highly excited state of your system, and aproaches a 0 orbital energy
> from above.

Think back on the hydrogen atom and molecule. A 20s, 30p,
10d, 14f orbital in a H-like atom is a Rydberg level. So is a
1sigma_g(1)20sigma_g(2)-3Sigma_g level in H2.

Many people would advise toy to forget on the term Rydberg orbital.
This implies the MO-LCAO approach and it is very wrong at this level.
Think on Rydberg level and take advantage of some molecular spectroscopy.

Regards and good luck,
                      Dr. Víctor Luaña
--
     .  .    "De la cuna a la tumba es una escuela, por eso lo que llamas
    / `' \    problemas son lecciones." -- Facundo Cabral, Cuna
   /(o)(o)\  "From the cradle to the grave life is a school, ..."
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. ! 
! Departamento de Química Física y Analítica ! 
! Universidad de Oviedo, 33006-Oviedo, Spain ! 
! e-mail:   victor#,#fluor.quimica.uniovi.es   ! 
! phone: +34-985-103491  fax: +34-985-103125 ! 
+--------------------------------------------+
 GroupPage : http://azufre.quimica.uniovi.es/
             (being reworked)


From owner-chemistry@ccl.net Mon Jul 13 19:54:00 2015
From: "Abrash, Samuel sabrash[*]richmond.edu" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: Rydberg orbital
Message-Id: <-51528-150713195218-31684-irNF9CJ5flXG6+syao41SQ() server.ccl.net>
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Sent to CCL by: "Abrash, Samuel" [sabrash:_:richmond.edu]
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Rydberg orbitals were identified experimentally (in the 1920s I believe) be=
cause they had atomic-like spectral signatures in a molecular spectrum.  Es=
sentially they were interpreted as high lying excited states, far enough fr=
om the nucleus that the rest of the electrons appear to be the core while t=
he rydberg electron is interacting with the cationic core as a whole. (Almo=
st as if the cationic core was a point charge.)

This suggests a couple of diagnoses.  First, the average distance from the =
nucleus should be significantly larger than for HOMO - 1. Second, especiall=
y for smaller, symmetric molecules, the rydberg orbitals can take on the ap=
pearance of unhybridized atomic orbitals, looking at an electron density di=
agram can help with the diagnosis.

Best regards,
Sam

Sent from my iPhone

On Jul 13, 2015, at 2:23 PM, Partha Sengupta anapspsmo++gmail.com<http://gm=
ail.com> <owner-chemistry~!~ccl.net<mailto:owner-chemistry~!~ccl.net>> wrote:

Friends, How can I identify the Rydberg type orbital in Gaussview ?
What are the other criteria?
Partha

--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan

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<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3Dus-ascii"=
>
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<div>Rydberg orbitals were identified experimentally (in the 1920s I believ=
e) because they had atomic-like spectral signatures in a molecular spectrum=
. &nbsp;Essentially they were interpreted as high lying excited states, far=
 enough from the nucleus that the rest
 of the electrons appear to be the core while the rydberg electron is inter=
acting with the cationic core as a whole. (Almost as if the cationic core w=
as a point charge.)</div>
<div><br>
</div>
<div>This suggests a couple of diagnoses. &nbsp;First, the average distance=
 from the nucleus should be significantly larger than for HOMO - 1. Second,=
 especially for smaller, symmetric molecules, the rydberg orbitals can take=
 on the appearance of unhybridized atomic
 orbitals, looking at an electron density diagram can help with the diagnos=
is.</div>
<div><br>
</div>
<div>Best regards,</div>
<div>Sam</div>
<div><br>
Sent from my iPhone</div>
<div><br>
On Jul 13, 2015, at 2:23 PM, Partha Sengupta anapspsmo&#43;&#43;<a href=3D"=
http://gmail.com">gmail.com</a> &lt;<a href=3D"mailto:owner-chemistry~!~ccl.n=
et">owner-chemistry~!~ccl.net</a>&gt; wrote:<br>
<br>
</div>
<blockquote type=3D"cite">
<div>
<div dir=3D"ltr">
<div>
<div>Friends, How can I identify the Rydberg type orbital in Gaussview ?<br=
>
</div>
What are the other criteria?<br>
</div>
Partha<br clear=3D"all">
<div>
<div>
<div><br>
-- <br>
<div class=3D"gmail_signature">
<div dir=3D"ltr">
<div><b><i><font style=3D"background-color:rgb(255,255,255)" color=3D"#0000=
ff" size=3D"2">Dr. Partha Sarathi Sengupta<br>
Associate Professor<br>
Vivekananda Mahavidyalaya, Burdwan</font></i></b></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</body>
</html>

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