From owner-chemistry@ccl.net Thu Jan 29 11:38:01 2015 From: "Mohan maruthi sena maruthi.sena===gmail.com" To: CCL Subject: CCL:G: Quadrupole coupling constant Message-Id: <-50971-150129113522-2423-FlOevUwrK3zxa4R+Ew/+vw__server.ccl.net> X-Original-From: Mohan maruthi sena Content-Type: multipart/alternative; boundary=047d7bfcf7d06abd15050dcd12f5 Date: Thu, 29 Jan 2015 22:05:11 +0530 MIME-Version: 1.0 Sent to CCL by: Mohan maruthi sena [maruthi.sena_-_gmail.com] --047d7bfcf7d06abd15050dcd12f5 Content-Type: text/plain; charset=UTF-8 Hi all, I am trying to calculate quadrupole coupling constant using prop=efg, density=current keyword in Gaussian 09. In the literature it is given that quadrupole coupling constant Qc= e*Q*Vzz/h where h=plancks constant. In the log obtained from gaussian 09, it contains a section, ----------------------------------------------------- Center ---- Electric Field Gradient ---- ( tensor representation ) ---- Eigenvalues ---- ----------------------------------------------------- 1 Atom -1.578465 -0.137793 1.716257 2 Atom -0.291773 0.118260 0.173513 3 Atom -0.391431 0.167971 0.223460 My question is a) which is Vzz in these, [ whether we need to consider the largest one as Vzz] b) Do we need to consider sign for Vzz or else just subsituting magnitude would be enough? Thank you very much for a reply in advance, With regards, K. Mohan --047d7bfcf7d06abd15050dcd12f5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: base64 PGRpdiBkaXI9Imx0ciI+PGRpdj48ZGl2PjxkaXY+PGRpdj48ZGl2PjxkaXY+PGRpdj48ZGl2Pjxk aXY+SGkgYWxsLDxicj48L2Rpdj7CoMKgwqDCoMKgwqDCoMKgwqDCoCBJIGFtIHRyeWluZyB0byBj YWxjdWxhdGUgcXVhZHJ1cG9sZSBjb3VwbGluZyBjb25zdGFudCB1c2luZyBwcm9wPWVmZywgZGVu c2l0eT1jdXJyZW50IGtleXdvcmQgaW4gR2F1c3NpYW4gMDkuIEluIHRoZSBsaXRlcmF0dXJlIGl0 IGlzIGdpdmVuIHRoYXQgcXVhZHJ1cG9sZSBjb3VwbGluZyBjb25zdGFudCA8YnI+wqA8YnI+PC9k aXY+wqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoCBRYz0gZSpRKlZ6ei9owqAgd2hl cmUgaD1wbGFuY2tzIGNvbnN0YW50Ljxicj48YnI+PC9kaXY+SW4gdGhlIGxvZyBvYnRhaW5lZCBm cm9tIGdhdXNzaWFuIDA5LCBpdCBjb250YWlucyBhIHNlY3Rpb24sPGJyPi0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tPGJyPsKgwqDCoCBDZW50ZXLC oMKgwqDCoMKgwqDCoMKgIC0tLS0gRWxlY3RyaWMgRmllbGQgR3JhZGllbnQgLS0tLTxicj7CoMKg wqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoCAoIHRlbnNvciByZXByZXNl bnRhdGlvbiApPGJyPsKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoCAtLS0twqDC oMKgwqDCoMKgIEVpZ2VudmFsdWVzwqDCoMKgwqDCoMKgIC0tLS08YnI+wqAtLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLTxicj7CoMKgwqAgMSBBdG9t wqDCoMKgwqDCoMKgIC0xLjU3ODQ2NcKgwqDCoMKgIC0wLjEzNzc5M8KgwqDCoMKgwqAgMS43MTYy NTc8YnI+wqDCoMKgIDIgQXRvbcKgwqDCoMKgwqDCoCAtMC4yOTE3NzPCoMKgwqDCoMKgIDAuMTE4 MjYwwqDCoMKgwqDCoCAwLjE3MzUxMzxicj7CoMKgwqAgMyBBdG9twqDCoMKgwqDCoMKgIC0wLjM5 MTQzMcKgwqDCoMKgwqAgMC4xNjc5NzHCoMKgwqDCoMKgIDAuMjIzNDYwPGJyPjxicj48L2Rpdj5N eSBxdWVzdGlvbiBpcyA8YnI+PC9kaXY+YSkgd2hpY2ggaXMgVnp6IGluIHRoZXNlLCBbIHdoZXRo ZXLCoCB3ZSBuZWVkIHRvIGNvbnNpZGVyIHRoZSBsYXJnZXN0IG9uZSBhcyBWenpdPGJyPjxicj48 L2Rpdj5iKSBEbyB3ZSBuZWVkIHRvIGNvbnNpZGVyIHNpZ27CoCBmb3IgVnp6IG9yIGVsc2UganVz dCBzdWJzaXR1dGluZyBtYWduaXR1ZGUgd291bGQgYmUgZW5vdWdoPzxicj48YnI+PC9kaXY+VGhh bmsgeW91IHZlcnkgbXVjaCBmb3IgYSByZXBseSBpbiBhZHZhbmNlLDxicj48YnI+PC9kaXY+V2l0 aCByZWdhcmRzLDxicj48L2Rpdj5LLiBNb2hhbjxicj48ZGl2PjxkaXY+PGRpdj48ZGl2PjxkaXY+ PGJyPjxicj48ZGl2PjxkaXY+PGRpdj48YnI+PC9kaXY+PC9kaXY+PC9kaXY+PC9kaXY+PC9kaXY+ PC9kaXY+PC9kaXY+PC9kaXY+PC9kaXY+DQo= --047d7bfcf7d06abd15050dcd12f5-- From owner-chemistry@ccl.net Thu Jan 29 13:07:00 2015 From: "Mehdi Esrafili m_esrafili{}yahoo.com" To: CCL Subject: CCL:G: Quadrupole coupling constant Message-Id: <-50972-150129130553-25838-ZZWtjMvaMC2iunvlNxEfXg]|[server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="----=_Part_2526603_390597527.1422554746820" Date: Thu, 29 Jan 2015 18:05:46 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili\a/yahoo.com] ------=_Part_2526603_390597527.1422554746820 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Mohan;You have shown the correct section of the output file. In this t= able, for each atom, the greatest absolute value corresponds to Vzz, i.e. |= Vzz| > |Vyy| > |Vxx| For your case, at the site of atom 1, Vzz=3D -1.578465 . The sign of the qu= adrupole coupling constant generally is reported as positive value. =C2=A0=C2=A0---------------------------------------------------------------= ---------------------------------------------------------------=C2=A0=C2=A0= `The man who makes no mistakes does not usually make anything.'=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Edward John Phelps (1822-1900)--------= ---------------------------------------------------------------------------= -------------------------------------------=20 Mehdi D. Esrafili, Ph.D.Assistant Professor of Physical Chemistry=C2=A0 Current address:=C2=A0Department of Chemistry, Faculty of Basic Sciences,Un= iversity ofMaragheh, Iran. E-mail 1: m_esrafili]_[yahoo.com=20 E-mail 2: esrafili]_[maragheh.ac.ir------------------------------------------= ---------------------------------------------------------------------------= --------- =20 On Thursday, January 29, 2015 8:35 AM, Mohan maruthi sena maruthi.sena= =3D=3D=3Dgmail.com wrote: =20 Hi all, =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 I am trying to= calculate quadrupole coupling constant using prop=3Defg, density=3Dcurrent= keyword in Gaussian 09. In the literature it is given that quadrupole coup= ling constant=20 =C2=A0 =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 Qc=3D e*Q*Vzz/h=C2=A0 where h=3Dplancks constan= t. In the log obtained from gaussian 09, it contains a section, ----------------------------------------------------- =C2=A0=C2=A0=C2=A0 Center=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 -= --- Electric Field Gradient ---- =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 ( tensor represen= tation ) =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 ----=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 = Eigenvalues=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 ---- =C2=A0----------------------------------------------------- =C2=A0=C2=A0=C2=A0 1 Atom=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 -1.578465=C2= =A0=C2=A0=C2=A0=C2=A0 -0.137793=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1.716257 =C2=A0=C2=A0=C2=A0 2 Atom=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 -0.291773=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 0.118260=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.173513 =C2=A0=C2=A0=C2=A0 3 Atom=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 -0.391431=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 0.167971=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.223460 My question is=20 a) which is Vzz in these, [ whether=C2=A0 we need to consider the largest o= ne as Vzz] b) Do we need to consider sign=C2=A0 for Vzz or else just subsituting magni= tude would be enough? Thank you very much for a reply in advance, With regards, K. Mohan ------=_Part_2526603_390597527.1422554746820 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Mohan;
=
You have shown the = correct section of the output file. In this table, for each atom, the great= est absolute value corresponds to Vzz, i.e. |Vzz| > |Vyy| > |Vxx|
=
For your case= , at the site of atom 1, Vzz=3D -1.578465 . The sign of the quadrupole coup= ling constant generally is reported as positive value.
 
 
`The man who makes no mistakes does n= ot usually make anything.'
&= nbsp;           &nbs= p;            &= nbsp;        Edward John Phelps (1822-19= 00)
------------------------------------------------------------= ------------------------------------------------------------------
Mehd= i D. Esrafili, Ph.D.
Assista= nt Professor of Physical Chemistry 
Current address: De= partment of Chemistry,
Faculty of Basic Sciences,University of
Maragheh, Iran.
E-mail 1: m_esrafili]_[yahoo.com
E-mail 2: esrafili]_[maragheh.ac.ir
--------------------------= ---------------------------------------------------------------------------= -------------------------


On Thursday, January 29, 2015 8:35 AM, Mohan maruthi sena maruthi.sena= =3D=3D=3Dgmail.com <owner-chemistry]_[ccl.net> wrote:

Hi all,
&n= bsp;          I am trying to c= alculate quadrupole coupling constant using prop=3Defg, density=3Dcurrent k= eyword in Gaussian 09. In the literature it is given that quadrupole coupli= ng constant
 
       &= nbsp;          Qc=3D e*Q*Vzz/h=   where h=3Dplancks constant.

In the log obtained from ga= ussian 09, it contains a section,
--------------------------------------= ---------------
    Center     &= nbsp;   ---- Electric Field Gradient ----
   &n= bsp;            = ;       ( tensor representation )
 &n= bsp;            = ;     ----       Eigenval= ues       ----
 ---------------------= --------------------------------
    1 Atom  &n= bsp;    -1.578465     -0.137793 &nb= sp;    1.716257
    2 Atom  &nbs= p;    -0.291773      0.118260 =      0.173513
    3 Atom  &= nbsp;    -0.391431      0.167971&nb= sp;     0.223460

My question is
= a) which is Vzz in these, [ whether  we need to consider the largest o= ne as Vzz]

b) Do we need to consider sign  for Vzz or els= e just subsituting magnitude would be enough?

Thank you very m= uch for a reply in advance,

With regards,
K. Mohan





------=_Part_2526603_390597527.1422554746820-- From owner-chemistry@ccl.net Thu Jan 29 13:41:01 2015 From: "Mohan maruthi sena maruthi.sena() gmail.com" To: CCL Subject: CCL:G: Quadrupole coupling constant Message-Id: <-50973-150129132244-1152-crKhOjnm0r7EYABuAM2XJA===server.ccl.net> X-Original-From: Mohan maruthi sena Content-Type: multipart/alternative; boundary=047d7bb04dbc8e2558050dce92e1 Date: Thu, 29 Jan 2015 23:52:36 +0530 MIME-Version: 1.0 Sent to CCL by: Mohan maruthi sena [maruthi.sena-$-gmail.com] --047d7bb04dbc8e2558050dce92e1 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Daniel, Thanks for a quick reply. If sign is important, then in some cases if you want to calculate asymmetric factor, it will be greater than one. [asymmetric factor is important in calculating spectral parameter pq=3D cq (1+n*n/3)^0.5) Asymmetric factor is defined as n=3D Vxx- Vyy/Vzz. for example consider th= e following Vxx, Vyy, Vzz =3D -0.391431 0.167971 0.223460 Then do we need to consider sign? On Thu, Jan 29, 2015 at 11:33 PM, Rettenwander Daniel < Daniel.Rettenwander###sbg.ac.at> wrote: > Hi, > > > > To a.) I guess Vzz is the third one of each row. Because here most > probably the diagonal elements of the gradient are given. > > > > To b.) In principle it is enough to consider the magnitude, if you are > interested to compare your results with experiments. I think the sign is > more important, if you have single crystal data, because in those > experiments you can really obtain the sign of the EFG. > > > > With kind regards, > > > > DR > > > > > > > > > > *Von:* owner-chemistry+daniel.rettenwander=3D=3Dsbg.ac.at###ccl.net [mailto= : > owner-chemistry+daniel.rettenwander=3D=3Dsbg.ac.at###ccl.net] *Im Auftrag v= on *Mohan > maruthi sena maruthi.sena=3D=3D=3Dgmail.com > *Gesendet:* Donnerstag, 29. J=C3=A4nner 2015 17:35 > *An:* Rettenwander Daniel > *Betreff:* CCL:G: Quadrupole coupling constant > > > > Hi all, > > I am trying to calculate quadrupole coupling constant using > prop=3Defg, density=3Dcurrent keyword in Gaussian 09. In the literature i= t is > given that quadrupole coupling constant > > > Qc=3D e*Q*Vzz/h where h=3Dplancks constant. > > In the log obtained from gaussian 09, it contains a section, > ----------------------------------------------------- > Center ---- Electric Field Gradient ---- > ( tensor representation ) > ---- Eigenvalues ---- > ----------------------------------------------------- > 1 Atom -1.578465 -0.137793 1.716257 > 2 Atom -0.291773 0.118260 0.173513 > 3 Atom -0.391431 0.167971 0.223460 > > My question is > > a) which is Vzz in these, [ whether we need to consider the largest one > as Vzz] > > b) Do we need to consider sign for Vzz or else just subsituting magnitud= e > would be enough? > > Thank you very much for a reply in advance, > > With regards, > > K. Mohan > > > > > --047d7bb04dbc8e2558050dce92e1 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Daniel,
=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= Thanks for a quick reply. If sign is important, then in some cases if you = want to calculate asymmetric factor, it will be greater than one. [asymmetr= ic factor is important in calculating spectral parameter pq=3D cq (1+n*n/3)= ^0.5)

Asymmetric factor is defined as n=3D Vxx- Vyy/Vzz.=C2=A0= for example consider the following Vxx, Vyy, Vzz =3D -0.391431=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0 0.167971=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.223460

<= /div>Then do we need to consider sign?
=
On Thu, Jan 29, 2015 at 11:33 PM, Rettenwand= er Daniel <Daniel.Rettenwander###sbg.ac.at> wrote:=

Hi,<= /p>

=C2=A0

To a.) I g= uess Vzz is the third one of each row. Because here most probably the diago= nal elements of the gradient are given.

=C2= =A0

To b.) In = principle it is enough to consider the magnitude, if you are interested to = compare your results with experiments. I think the sign is more important, if you have single crystal data, because in those experime= nts you can really obtain the sign of the EFG.

=C2= =A0

With kind = regards,

=C2= =A0

DR<= u>

=C2= =A0

=C2= =A0

=C2= =A0

=C2= =A0

Von: owner-chemistry+daniel.rettenwander=3D=3Dsbg.ac.at###ccl.net [mailto:owner-c= hemistry+daniel.rettenwander=3D=3Dsbg.ac.at###ccl.net] Im Auftrag von Mohan maruthi sena maruthi.sena=3D=3D=3Dgmail.com
Gesendet: Donnerstag, 29. J=C3=A4nner 2015 17:35
An: Rettenwander Daniel
Betreff: CCL:G: Quadrupole coupling constant

=C2=A0

Hi all,

=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0 I am trying to calculate quadrupole coupling constant using prop= =3Defg, density=3Dcurrent keyword in Gaussian 09. In the literature it is g= iven that quadrupole coupling constant
=C2=A0

=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0 Qc=3D e*Q*Vzz/h=C2=A0 where h=3Dplancks constant.

In the log obtained f= rom gaussian 09, it contains a section,
-----------------------------------------------------
=C2=A0=C2=A0=C2=A0 Center=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 -= --- Electric Field Gradient ----
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 ( tensor represen= tation )
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 ----=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 = Eigenvalues=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 ----
=C2=A0-----------------------------------------------------
=C2=A0=C2=A0=C2=A0 1 Atom=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 -1.578465=C2= =A0=C2=A0=C2=A0=C2=A0 -0.137793=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1.716257
=C2=A0=C2=A0=C2=A0 2 Atom=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 -0.291773=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 0.118260=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.173513=
=C2=A0=C2=A0=C2=A0 3 Atom=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 -0.391431=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 0.167971=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.223460=

My question is

a) which is Vzz in th= ese, [ whether=C2=A0 we need to consider the largest one as Vzz]<= /u>

b) Do we need to cons= ider sign=C2=A0 for Vzz or else just subsituting magnitude would be enough?=

Thank you very much f= or a reply in advance,

With regards,

K. Mohan

=C2=A0<= /p>

=C2=A0


--047d7bb04dbc8e2558050dce92e1--