From owner-chemistry@ccl.net Thu Dec 8 10:02:00 2011 From: "Vera Cathrine vera.cathrine!^!yahoo.com" To: CCL Subject: CCL: G09: DFT functional for hydrogen bond in excited state (TDDFT cacula) Message-Id: <-46013-111208100107-14205-inCN9HnBEyEq/ikeZlPxSg^^^server.ccl.net> X-Original-From: "Vera Cathrine" Date: Thu, 8 Dec 2011 10:01:06 -0500 Sent to CCL by: "Vera Cathrine" [vera.cathrine(-)yahoo.com] Dear All, I like to study the hydrogen bond distance effects of water on a charge transfer state using TDDFT inside G09 in excited state. I am wondered which density functional describe both goal (hydrogen bond distance dependence and charge transfer state) well. A new paper by David Sherrill in JCTC shows that among the DFT/DFT-D techniques, the best overall results are obtained utilizing counterpoise-corrected B97X-D with the aug-cc-pVDZ basis set for describing distance dependence of hydrogen-bonded interactions. the results confirm that the contribution of dispersion and induction are significant at and near equilibrium, although electrostatics dominate. There is an emerging consensus in the literature that CAM-B3LYP are fairly accurate, in particular for for so-call charge transfer states. I would be appreciate if any DFT expertise could suggest me how can I obtain the compromise for such system? Bets wishes Vera From owner-chemistry@ccl.net Thu Dec 8 13:06:00 2011 From: "Olasunkanmi Lukman Olawale walecomuk!=!yahoo.co.uk" To: CCL Subject: CCL: Periodic table of elements Message-Id: <-46014-111208123837-6512-nC8RKYtx9ICNXlACTCtozA===server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="-1259462514-1451113131-1323365907=:52377" Date: Thu, 8 Dec 2011 17:38:27 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk]|[yahoo.co.uk] ---1259462514-1451113131-1323365907=:52377 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable I don't really get your first question. But transition metals/elements have= partially filled d-orbitals, except for element like Zn which is a d10 ele= ment but categorized as a transition metal.=0A=0Avalence electrons are elec= trons in the outermost shell. For Ge you wrote 4s2 3d10 4p2. the outermost = shell is shell 4 (n =3D 4), thus, outermost (valence) electrons are the one= s on 4s and 4p (=3D2 + 2)=3D4. That is why Ge is a group IV element.=0A=0A= =A0=0AOlasunkanmi Lukman Olawale=0A________________________________=0ACurre= nt Address:=0ADepartment of Chemistry,=0AObafemi Awolowo University,=0AIle-= Ife, Osun State.=0ANigeria.=0A=0A+234-0-80-52401564 Or +234-0-80-67161091= =0A________________________________=0A =0A=0A=0A___________________________= _____=0A From: bonoit bonoit bonoit_10/./yahoo.fr = =0ATo: "Olasunkanmi, Olawale Lukman " =0ASe= nt: Tuesday, 6 December 2011, 23:42=0ASubject: CCL: Periodic table of eleme= nts=0A =0A=0ASent to CCL by: "bonoit=A0 bonoit" [bonoit_10()yahoo.fr]=0ADea= r CClers,=0A=0Ai have some questions about the Periodic table of elements;= =0A1-Is the formulae ns2 (n-1)dx (x inferior or equal to 8)correct for dete= rmining the transition elements?=0A=0A2-Whay, when we an electronic configu= ration like 4s2 3d10 4p2 (valence electron for Ge), we mention 3d10 as vale= nce electron and in this case we have only 4s2 4p2? what is the reason for = excluding 3d10?=0A=0AThank you in advance=0ASincerely,=0ABonoit=0A=0A=0A=0A= -=3D This is automatically added to each message by the mailing script =3D-= =0A= =0A=0Aloo= k up the X-Original-From: line in the mail header.=0A=0AE-mail to subscribe= rs: CHEMISTRY~!~ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/= send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST~!~ccl.net o= r use=0A=A0 =A0 =A0=0A=0ASu= bscribe/Unsubscribe: =0A=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.= shtml=0A=0A=0A=0AJob:= http://www.ccl.net/jobs =0AConferences: http://server.ccl.net/chemistry/an= nouncements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry= /searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 error,= check:=0A=A0 =A0 =A0=0A=0ARTFI: http://www= .ccl.net/chemistry/aboutccl/instructions/ ---1259462514-1451113131-1323365907=:52377 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
I don't re= ally get your first question. But transition metals/elements have partially= filled d-orbitals, except for element like Zn which is a d10 element but c= ategorized as a transition metal.
valence electr= ons are electrons in the outermost shell. For Ge you wrote 4s2 3d10 4p2. th= e outermost shell is shell 4 (n =3D 4), thus, outermost (valence) electrons= are the ones on 4s and 4p (=3D2 + 2)=3D4. That is why Ge is a group IV ele= ment.
 
Olasunkanmi Lukman Olawale
Current A= ddress:
Department of Chemistry,
Obafemi A= wolowo University,
Ile-Ife, Os= un State.
Nigeria.
+<= /span>234-0-80-52401564 Or +234-0-80-67161091<= /span>

<= div style=3D"font-family: times new roman,new york,times,serif; font-size: = 12pt;">
From: bonoit bonoit bonoit_10/./yahoo.fr <owner-chemi= stry~!~ccl.net>
To: "= Olasunkanmi, Olawale Lukman " <walecomuk~!~yahoo.co.uk>
Sent: Tuesday, 6 December 20= 11, 23:42
Subject: CCL= : Periodic table of elements

Sent to CCL by: "bonoit&nb= sp; bonoit" [bonoit_10()yahoo.fr]
Dear CClers,

i have some questi= ons about the Periodic table of elements;
1-Is the formulae ns2 (n-1)dx = (x inferior or equal to 8)correct for determining the transition elements?<= br>
2-Whay, when we an electronic configuration like 4s2 3d10 4p2 (valen= ce electron for Ge), we mention 3d10 as valence electron and in this case w= e have only 4s2 4p2? what is the reason for excluding 3d10?

Thank yo= u in advance
Sincerely,
Bonoit



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