From owner-chemistry #at# ccl.net Mon Sep 28 04:13:00 2015 From: "Jens Spanget-Larsen spanget _ ruc.dk" To: CCL Subject: CCL: SV: Fitting IRC data to a polynomial function Message-Id: <-51781-150928041220-18417-1W9+lCLSjd1b8fIfja2BJg{}server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: da-DK Content-Type: multipart/alternative; boundary="_000_A94E15A372E6194CA8719D62642F6744879B3585MBX1adrucdk_" Date: Mon, 28 Sep 2015 08:12:12 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget~~ruc.dk] --_000_A94E15A372E6194CA8719D62642F6744879B3585MBX1adrucdk_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Fred; If your are investigating a symmetrical double minimum potential, you may c= onsider a simple quartic potential with a quadratic barrier. The numerical = solutions to the eigenvalue problem have been tabulated by Jaan Laane: http://dx.doi.org/10.13140/RG.2.1.3994.4161 Mvh, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget.:.ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ ________________________________ Fra: owner-chemistry+spanget=3D=3Druc.dk.:.ccl.net [owner-chemistry+spanget= =3D=3Druc.dk.:.ccl.net] p=E5 vegne af Fredrick Mutunga fredrick.mutunga..gmai= l.com [owner-chemistry.:.ccl.net] Sendt: 28. september 2015 01:49 Til: Jens Spanget-Larsen Emne: CCL: Fitting IRC data to a polynomial function Hello Fellow CCL Members, I want to fit an IRC data points attached to a polynomial form to get a pot= ential function which I intent to use in calculating WKB barrier penetratio= n integral. I have tried several simple polynomials forms up to 5th order i= ncluding some exponentials using Mathematica's NonLinearModelFit but non of= them seem to work! Does any of you guys have an idea what kind of form I should be trying? Thanks Fred --_000_A94E15A372E6194CA8719D62642F6744879B3585MBX1adrucdk_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Fred;

If your are investigating a symmetrical double minimum potential, you ma= y consider a simple quartic potential with a quadratic barrier. The numeric= al solutions to the eigenvalue problem have been tabulated by Jaan Laane:

http://dx.doi.or= g/10.13140/RG.2.1.3994.4161

Mvh, Jens >--<

--------------= ----------------------------------------

JENS SPANGET-LARSEN &= nbsp; Office: +45= 4674 2710

Dept. of Science &nbs= p; Fax: &= nbsp; +45 4674 3011

Roskilde University &= nbsp; Mobile: +45= 2320 6246

P.O.Box 260 &nb= sp; E-Mai= l: spanget.:.ruc.dk

DK-4000 Roskilde, Denmark = http://www.ruc.dk/~spanget

--------------------------------------= ----------------

Fra: owner-chemistry+spanget=3D=3Druc.= dk.:.ccl.net [owner-chemistry+spanget=3D=3Druc.dk.:.ccl.net] p=E5 vegne af = Fredrick Mutunga fredrick.mutunga..gmail.com [owner-chemistry.:.ccl.net]
Sendt: 28. september 2015 01:49
Til: Jens Spanget-Larsen
Emne: CCL: Fitting IRC data to a polynomial function

Hello  Fellow CCL Members,

I want to fit an IRC data points attached to a polynomial form to get a pot=
ential function which I intent to use in calculating WKB barrier penetratio=
n integral. I have tried several simple polynomials forms up to 5th order i=
ncluding some exponentials using Mathematica's NonLinearModelFit but non of=
 them seem to work!
Does any of you guys have an idea what kind of form I should be trying?

Thanks

Fred

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