From owner-chemistry@ccl.net Sat Mar 19 11:37:01 2011 From: "=?iso-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= truiz-,-ujaen.es" To: CCL Subject: CCL: Calculating interpenetration in Hydrogen bond with AIM2000 Message-Id: <-44164-110319084719-12002-Jk4LJqnQ/mUw6F1yBxONZw++server.ccl.net> X-Original-From: =?iso-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= Content-Language: es Content-Type: multipart/alternative; boundary="----=_NextPart_000_002C_01CBE63C.260F6340" Date: Sat, 19 Mar 2011 13:47:11 +0100 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= [truiz!A!ujaen.es] This is a multi-part message in MIME format. ------=_NextPart_000_002C_01CBE63C.260F6340 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all =20 Actually, I am trying to characterize some hydrogen bonds by using topological analysis within Bader=92s Atoms In Molecules frame. My = problem concerns the evaluation of the interpenetration. One of the parameters = is r0, i.e., the radii of the involved atoms if they are nonbonded. It is = said that this parameter is the distance to the electronic density isosurface = of 0.001 au in the direction of the hydrogen bond. But how may I calculate = it with the program AIM2000?How can I get such piece of information? About = r, i.e., the radii of the atoms in the bonded situation I am using the = length of the path to the critical point. Is it that correct? =20 Thank you =20 Tom=E1s ------=_NextPart_000_002C_01CBE63C.260F6340 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear all

 

Actually, I am trying to characterize some hydrogen bonds by using = topological analysis within Bader’s  Atoms In Molecules = frame. My problem concerns the evaluation of the interpenetration. One = of the parameters is r0, i.e., the radii of the involved atoms if they = are nonbonded. It is said that this parameter is the distance to the = electronic density isosurface of 0.001 au in the direction of the = hydrogen bond. But how may I calculate it with the program AIM2000?How = can I get such piece of information? About r, i.e., the radii of the = atoms in the bonded situation I am using the length of the path to the = critical point. Is it that correct?

 =

Thank = you

 =

Tom=E1s

------=_NextPart_000_002C_01CBE63C.260F6340-- From owner-chemistry@ccl.net Sat Mar 19 12:12:01 2011 From: "=?iso-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= truiz.[A].ujaen.es" To: CCL Subject: CCL: Calculating interpenetration in Hydrogen bond with AIM2000 Message-Id: <-44165-110319083817-5050-uGGOcWA0vuIQE2CVqfMRag[A]server.ccl.net> X-Original-From: =?iso-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= Content-Language: es Content-Type: multipart/alternative; boundary="----=_NextPart_000_001C_01CBE63A.E198CBD0" Date: Sat, 19 Mar 2011 13:38:06 +0100 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= [truiz~~ujaen.es] This is a multi-part message in MIME format. ------=_NextPart_000_001C_01CBE63A.E198CBD0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all =20 Actually, I am trying to characterize some hydrogen bonds by using topological analysis within Bader=92s Atoms In Molecules frame. My = problem concerns the evaluation of the interpenetration. One of the parameters = is r0, i.e., the radii of the involved atoms if they are nonbonded. It is = said that this parameter is the distance to the electronic density isosurface = of 0.001 au in the direction of the hydrogen bond. But how may I calculate = it with the program AIM2000?How can I get such piece of information? About = r, i.e., the radii of the atoms in the bonded situation I am using the = length of the path to the critical point. Is it that correct? =20 Thank you =20 Tom=E1s ------=_NextPart_000_001C_01CBE63A.E198CBD0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear all

 

Actually, I am trying to characterize some hydrogen bonds by using = topological analysis within Bader’s =A0Atoms In Molecules frame. = My problem concerns the evaluation of the interpenetration. One of the = parameters is r0, i.e., the radii of the involved atoms if they are = nonbonded. It is said that this parameter is the distance to the = electronic density isosurface of 0.001 au in the direction of the = hydrogen bond. But how may I calculate it with the program AIM2000?How = can I get such piece of information? About r, i.e., the radii of the = atoms in the bonded situation I am using the length of the path to the = critical point. Is it that correct?

 

Thank you

 

Tom=E1s

------=_NextPart_000_001C_01CBE63A.E198CBD0-- From owner-chemistry@ccl.net Sat Mar 19 12:47:00 2011 From: "=?iso-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= truiz+/-ujaen.es" To: CCL Subject: CCL: Calculating interpenetration in Hydrogen bond with AIM2000 Message-Id: <-44166-110319084128-19491-4YR4YW9UlPUwRUyfMQEvGA#server.ccl.net> X-Original-From: =?iso-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= Content-Language: es Content-Type: multipart/alternative; boundary="----=_NextPart_000_0024_01CBE63B.54A4B350" Date: Sat, 19 Mar 2011 13:41:19 +0100 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?Tom=E1s_Pe=F1a_Ruiz?= [truiz[#]ujaen.es] This is a multi-part message in MIME format. ------=_NextPart_000_0024_01CBE63B.54A4B350 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all =20 Actually, I am trying to characterize some hydrogen bonds by using topological analysis within Bader=92s Atoms In Molecules frame. My = problem concerns the evaluation of the interpenetration. One of the parameters = is r0, i.e., the radii of the involved atoms if they are nonbonded. It is = said that this parameter is the distance to the electronic density isosurface = of 0.001 au in the direction of the hydrogen bond. But how may I calculate = it with the program AIM2000?How can I get such piece of information? About = r, i.e., the radii of the atoms in the bonded situation I am using the = length of the path to the critical point. Is it that correct? =20 Thank you =20 Tom=E1s =20 ------=_NextPart_000_0024_01CBE63B.54A4B350 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear all

 

Actually, I am trying to characterize some hydrogen bonds by using = topological analysis within Bader’s  Atoms In Molecules = frame. My problem concerns the evaluation of the interpenetration. One = of the parameters is r0, i.e., the radii of the involved atoms if they = are nonbonded. It is said that this parameter is the distance to the = electronic density isosurface of 0.001 au in the direction of the = hydrogen bond. But how may I calculate it with the program AIM2000?How = can I get such piece of information? About r, i.e., the radii of the = atoms in the bonded situation I am using the length of the path to the = critical point. Is it that correct?

 

Thank you

 

Tom=E1s

 =

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