From owner-nwchem-users@emsl.pnl.gov Thu Jan 17 13:37:13 2008 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m0HLbCYB012602 for ; Thu, 17 Jan 2008 13:37:13 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m0HLbC92012601 for nwchem-users-outgoing-0915; Thu, 17 Jan 2008 13:37:12 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: No_SBRS X-Ironport-SBRS: None X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CAEtZj0eGeSwV/2dsb2JhbACCPTKrAQ X-IronPort-AV: E=Sophos;i="4.24,304,1196668800"; d="scan'208,217";a="63701883" Message-Id: <3DEF88ED-E779-40BE-B33A-0E74797EB6CB@wsu.edu> From: Kirk Peterson To: nwchem-users@emsl.pnl.gov In-Reply-To: <1089983C-51A2-4961-9F74-0018876B1F38@wsu.edu> Content-Type: multipart/alternative; boundary=Apple-Mail-6--1039667535 Mime-Version: 1.0 (Apple Message framework v915) Subject: Re: [NWCHEM] Trivalent Iron Blows Apart Complex Date: Thu, 17 Jan 2008 13:37:11 -0800 References: <1089983C-51A2-4961-9F74-0018876B1F38@wsu.edu> X-Mailer: Apple Mail (2.915) Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk --Apple-Mail-6--1039667535 Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Content-Transfer-Encoding: 7bit Oops, of course I meant that perhaps the most thermodynamically stable product is Fe2+ + H2O+ ..... -Kirk On Jan 17, 2008, at 12:55 PM, Kirk Peterson wrote: > Chris, > > no, I would imagine you're doing everything just fine. The problem > is that one water is not nearly enough solvation to stabilize the +3 > charge on Fe3+. Presumably the more thermodynamically stable > product is Fe3+ + H2O+. I'm actually surprised that the > monhydrated Fe(II) species is stable. > > -Kirk > > On Jan 17, 2008, at 12:07 PM, Christopher Iceman wrote: > >> hello, >> >> i am new to the list so i apoligize for any deviation from >> protocol. i have been trying to run a simple gas phase calculation >> for Fe3+ with one water molecule. The calculation continually >> moves the water very far from the iron cation. I have been able to >> get the calculation to work with Fe2+ and Fe1+ and K+ but not with >> the trivalent iron atom. am i doing something stupid and obviously >> wrong? any help would be appreciated, thanks. >> >> -chris >> >> build is NWChem 5.0, running on a single node with 4 processors >> (should i include any other info?) >> >> the input file: >> >> start >> echo >> title "fe3+_h2o" >> geometry units angstroms >> Fe -.000003 .029313 .000035 >> O -.000121 -.072377 -2.045001 >> H -.771143 -.019083 -2.620154 >> H .770829 -.019018 -2.620243 >> end >> basis segment cartesian >> fe library 6-31G >> o library 6-31G >> h library 6-31G >> end >> charge 3 >> scf; uhf; sextet; end >> task scf optimize >> >> >> > --Apple-Mail-6--1039667535 Content-Type: text/html; charset=US-ASCII Content-Transfer-Encoding: quoted-printable

Oops, of course I meant that = perhaps the most thermodynamically stable product is Fe2+  + = H2O+  .....

-Kirk

On Jan 17, 2008, at 12:55 PM, Kirk Peterson wrote:

Chris,

no, I would imagine you're = doing everything just fine.  The problem is that one water is not = nearly enough solvation to stabilize the +3 charge on Fe3+. =  Presumably the more thermodynamically stable product is Fe3+ =  + H2O+.   I'm actually surprised that the monhydrated Fe(II) = species is stable.

-Kirk

On Jan 17, 2008, at 12:07 PM, Christopher Iceman wrote:

hello,

i am new to the list so i = apoligize for any deviation from protocol.  i have been trying to = run a simple gas phase calculation for Fe3+ with one water molecule. =  The calculation continually moves the water very far from the iron = cation.  I have been able to get the calculation to work with Fe2+ = and Fe1+ and K+ but not with the trivalent iron atom.  am i doing = something stupid and obviously wrong?  any help would be = appreciated, thanks.

-chris

build is NWChem 5.0, = running on a single node with 4 processors (should i include any other = info?)

the = input file:

start
echo
 title = "fe3+_h2o"
geometry units angstroms
Fe     =  -.000003     .029313     = .000035
O       -.000121    -.072377 =   -2.045001
H       -.771143    -.019083 =   -2.620154
H        .770829   =  -.019018   -2.620243
end
basis segment = cartesian
  fe library = 6-31G 
  o  library = 6-31G 
  h  library = 6-31G 
end
charge 3
scf; uhf; sextet; = end
task scf optimize




= --Apple-Mail-6--1039667535--