From owner-chemistry@ccl.net Sun Sep 11 09:19:00 2011 From: "Sayed Mes elsayed.elmes---yahoo.com" To: CCL Subject: CCL: Decompsition at high temp Message-Id: <-45424-110911091707-22651-Uc3SV6Ky311L5FRce+lt5A|*|server.ccl.net> X-Original-From: "Sayed Mes" Date: Sun, 11 Sep 2011 09:17:05 -0400 Sent to CCL by: "Sayed Mes" [elsayed.elmes],[yahoo.com] Dear CCL, Suppose if you have a compound decomposes at 600 K into unknown products but we can not identify the product by the recent experimental tools. I did frequency calculations at high temps (600 800 and 1000 K) to find the position of decomposition but I found the molecule remains stable. Could you please suggest any means for knowing the position of decomposition and then the expected products? Regards, Sayed From owner-chemistry@ccl.net Sun Sep 11 12:26:00 2011 From: "Vinod Gupta vinod9gupta|*|gmail.com" To: CCL Subject: CCL: Pseudopotentials theory Message-Id: <-45425-110911121137-14674-xSBAqeddbpZMjKFMAsW+tg[a]server.ccl.net> X-Original-From: Vinod Gupta Content-Type: multipart/alternative; boundary=20cf305b11c07f622104acaca9b1 Date: Sun, 11 Sep 2011 21:41:24 +0530 MIME-Version: 1.0 Sent to CCL by: Vinod Gupta [vinod9gupta%x%gmail.com] --20cf305b11c07f622104acaca9b1 Content-Type: text/plain; charset=ISO-8859-1 Dear Carlos Please go to website gigapedia.com and sign up with your gmail account. There you will get many computational related ebooks. go for basic books first. thanks and regards, Vinod Gupta Ph.D. Research Scholar Institute of Chemical Technology (formerly UDCT) Matunga, Mumbai - 400019 On Sat, Sep 10, 2011 at 9:23 PM, Carlos Andres Jimenez qcarlos04[A]gmail.com wrote: > > Sent to CCL by: "Carlos Andres Jimenez" [qcarlos04-,-gmail.com] > Dear all > > Im working with pseudopotentials in transition metals and I would like to > know the theory related beyond computational calculations, specially for > LANL2DZ and STUTTGART pseudopotentials. Can someone tell or send me any > references (articles, e-textbooks, etc) in which theoretical explanations > are given? > > Thank you very much for your help. > > Kind regards > > > Carlos Jimenez > Chemistry student > QUIREMA research laboratory > Universidad de Antioquia > Colombia> > > . --20cf305b11c07f622104acaca9b1 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Carlos
Please go to website g= igapedia.com and sign up with your gmail account. There you will get ma= ny computational related ebooks. go for basic books first.
=A0
thanks and regards,
Vinod Gupta
Ph.D. Research ScholarInstitute of Chemical Technology (formerly UDCT)
Matunga, Mumbai - 4000= 19
=A0
=A0
On Sat, Sep = 10, 2011 at 9:23 PM, Carlos Andres Jimenez qcarlos04[A]gmail.com <owner-chemistry===ccl.net> wrote:

Sent to CCL by: "Carlos Andres Jimenez" [qcarlos04-,-gmail.com]
Dear all

Im working with pseudopotentials in transition metals and I would like to k= now the theory related beyond computational calculations, specially for LAN= L2DZ and STUTTGART pseudopotentials. Can someone tell or send me any refere= nces (articles, e-textbooks, etc) in which theoretical explanations are giv= en?

Thank you very much for your help.

Kind regards


Carlos Jimenez
Chemistry student
QUIREMA research laboratory
Universidad de Antioquia
Colombia



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