From owner-chemistry {*at*} ccl.net Mon Apr 30 14:08:01 2012 From: "George Fitzgerald George.Fitzgerald]=[accelrys.com" To: CCL Subject: CCL: response function Message-Id: <-46817-120430140226-30586-kOzC4J0BcAaMiIYkXvMrLA : server.ccl.net> X-Original-From: George Fitzgerald Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_55AC410F3302E740AC9EC50011F73E8F041AB92CBEEXCH1COLOacce_" Date: Mon, 30 Apr 2012 11:01:34 -0700 MIME-Version: 1.0 Sent to CCL by: George Fitzgerald [George.Fitzgerald]^[accelrys.com] --_000_55AC410F3302E740AC9EC50011F73E8F041AB92CBEEXCH1COLOacce_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable I thought that 'response function' referred simply to the electronic respon= se to some perturbation. For example, the perturbation could be geometric, = which gives you vibrational frequencies. Or magnetic, which gives you NMR s= hifts. The Fukui function is the response of the charge density to a change= in the occupation of the frontier orbitals. Is that the sort of informati= on you're looking for? George Fitzgerald, Ph.D. George.Fitzgerald__accelrys.com Advisory Scientist Accelrys, Inc. 10188 Telesis Ct San Diego CA 92121 +1 858 799 5360 (office) +1 858 692 8722 (mobile) > From: owner-chemistry+gfitzgerald=3D=3Daccelrys.com__ccl.net [mailto:owner-c= hemistry+gfitzgerald=3D=3Daccelrys.com__ccl.net] On Behalf Of partha sengupt= a anapspsmo*gmail.com Sent: Sunday, April 29, 2012 12:11 PM To: George Fitzgerald Subject: CCL: response function Friends, How response function relates the chemical reactivity indexes foor= a reactio? Is there any relation between Fukui function and Response funct= ion Partha sarathi Sengupta -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --_000_55AC410F3302E740AC9EC50011F73E8F041AB92CBEEXCH1COLOacce_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

I thought= that ‘response function’ referred simply to the electronic res= ponse to some perturbation. For example, the perturbation could be geometri= c, which gives you vibrational frequencies. Or magnetic, which gives you NM= R shifts. The Fukui function is the response of the charge density to a cha= nge in the occupation of the frontier orbitals. Is that the sort of i= nformation you’re looking for?

&nb= sp;

George Fitzgerald, Ph.D.

=

George.Fitzgerald__accelrys.com

Advisory Scientist

Accelrys, Inc.

10188 Telesis Ct

<= span style=3D'font-size:10.0pt;font-family:"Calibri","sans-serif";color:#1F= 497D'>San Diego CA 92121

+= 1 858 799 5360 (office)

+1= 858 692 8722 (mobile)

From:= owner-c= hemistry+gfitzgerald=3D=3Daccelrys.com__ccl.net [mailto:owner-chemistry+gfit= zgerald=3D=3Daccelrys.com__ccl.net] On Behalf Of partha sengupta anap= spsmo*gmail.com
Sent: Sunday, April 29, 2012 12:11 PM
To: George Fitzgerald
Subject: CCL: response function

Fri= ends, How response function relates the chemical reactivity indexes foor a = reactio? Is there any relation between Fukui function and Response function=
Partha sarathi Sengupta

--
Dr. Partha Sarathi Se= ngupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan

= --_000_55AC410F3302E740AC9EC50011F73E8F041AB92CBEEXCH1COLOacce_--