From owner-chemistry@ccl.net Thu Dec 16 04:39:01 2010 From: "Johannes Johansson johjo76{:}gmail.com" To: CCL Subject: CCL: geometry optimization of O2 (singlet delta) Message-Id: <-43404-101216043104-16288-wB81pc24DuBRxegz3oKD+Q\a/server.ccl.net> X-Original-From: Johannes Johansson Content-Type: multipart/alternative; boundary=0016e646a53af1f927049783b5de Date: Thu, 16 Dec 2010 10:30:55 +0100 MIME-Version: 1.0 Sent to CCL by: Johannes Johansson [johjo76{=}gmail.com] --0016e646a53af1f927049783b5de Content-Type: text/plain; charset=UTF-8 Dear Dr Jensen, I am quite sure that you will obtain the 1(Delta)g state just by setting the spin multiplicity to one, since the 1(Delta)g state is a closed-shell singlet state (and the most stable singlet state of O2). The 1(Sigma+)g state can be obtained as an open-shell singlet state. For further details on how to obtain such a state, see the CCL archive: 10 July 2009. Sincerely / Johannes -- Adam Johannes Johansson Ph.D., M.Sc. Division of Physical Chemistry KTH (Royal Institute of Technology) Teknikringen 36 SE-100 44 Stockholm Sweden Office: 087908217 Cell phone: 0708178487 E-mail:johjo76]*[gmail.com Research web page:www.physto.se/~johjo --0016e646a53af1f927049783b5de Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Dr Jensen, I am quite sure that you will obtain the 1(Delta)g state ju= st by setting the spin multiplicity to one, since the 1(Delta)g state is a = closed-shell singlet state (and the most stable singlet state of O2). The 1= (Sigma+)g state can be obtained as an open-shell singlet state. For further= details on how to obtain such a state, see the CCL archive: 10 July 2009.<= div>
Sincerely / Johannes

--
Adam Joha= nnes Johansson
Ph.D., M.Sc.
Division of Physical Chemistry
KTH (Ro= yal Institute of Technology)
Teknikringen 36
SE-100 44 Stockholm
Sweden
Office: 087908217
Cell phone: 0708178487
E-mail:johjo76]*[gmail.com
Research web page:www.physto.se/~johjo
--0016e646a53af1f927049783b5de--