From owner-chemistry@ccl.net Sun Oct 11 11:12:01 2015 From: "Partha Sengupta anapspsmo * gmail.com" To: CCL Subject: CCL: values of imaginary Message-Id: <-51810-151011110839-27329-mvqMLjMh3OyXTz5eojmBRg a server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=047d7b86f24022969e0521d59607 Date: Sun, 11 Oct 2015 20:38:34 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo^_^gmail.com] --047d7b86f24022969e0521d59607 Content-Type: text/plain; charset=UTF-8 Friends, I am calculating the imaginary frequency of a loosely bound transition state with a number of weak hydrogen bonds. The system containing 55 atoms including Carbon, hydrogen, nitrogen and oxygen atoms. The structure have 6 hydrogen bonds covering O-H..O, O-H..N. The negative frequency is only 68 cm-1. Is it correct from theoretical consideration? Partha -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --047d7b86f24022969e0521d59607 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Friends, I am calculating the imaginary frequenc= y of a loosely bound=C2=A0 transition state=C2=A0 with a number of weak hyd= rogen bonds. The system containing 55 atoms including Carbon, hydrogen, nit= rogen and oxygen atoms. The structure have 6 hydrogen bonds covering O-H..O= , O-H..N. The negative frequency is only 68 cm-1.
Is it correct fr= om theoretical consideration?
Partha

--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavid= yalaya, Burdwan
--047d7b86f24022969e0521d59607-- From owner-chemistry@ccl.net Sun Oct 11 23:34:01 2015 From: "Robert Molt r.molt.chemical.physics-#-gmail.com" To: CCL Subject: CCL: values of imaginary Message-Id: <-51811-151011223959-27348-uW/xQ0noPpIXXjXpDupVCA~~server.ccl.net> X-Original-From: Robert Molt Content-Type: multipart/alternative; boundary="------------050909000807080905010809" Date: Sun, 11 Oct 2015 22:39:49 -0400 MIME-Version: 1.0 Sent to CCL by: Robert Molt [r.molt.chemical.physics ~~ gmail.com] This is a multi-part message in MIME format. --------------050909000807080905010809 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit Is what correct about it? That you could produce a transition state which has small curvature? On 10/11/15 11:08 AM, Partha Sengupta anapspsmo * gmail.com wrote: > Friends, I am calculating the imaginary frequency of a loosely bound > transition state with a number of weak hydrogen bonds. The system > containing 55 atoms including Carbon, hydrogen, nitrogen and oxygen > atoms. The structure have 6 hydrogen bonds covering O-H..O, O-H..N. > The negative frequency is only 68 cm-1. > Is it correct from theoretical consideration? > Partha > > -- > */Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan/* -- Dr. Robert Molt Jr. Visiting Associate Professor of Chemistry Department of Chemistry & Chemical Biology Indiana University-Purdue University Indianapolis LD 326 402 N. Blackford St. Indianapolis, IN 46202 --------------050909000807080905010809 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Is what correct about it? That you could produce a transition state which has small curvature?

On 10/11/15 11:08 AM, Partha Sengupta anapspsmo * gmail.com wrote:
Friends, I am calculating the imaginary frequency of a loosely bound  transition state  with a number of weak hydrogen bonds. The system containing 55 atoms including Carbon, hydrogen, nitrogen and oxygen atoms. The structure have 6 hydrogen bonds covering O-H..O, O-H..N. The negative frequency is only 68 cm-1.
Is it correct from theoretical consideration?
Partha

--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan

-- 
Dr. Robert Molt Jr.
Visiting Associate Professor of Chemistry
Department of Chemistry & Chemical Biology
Indiana University-Purdue University Indianapolis
LD 326
402 N. Blackford St.
Indianapolis, IN 46202
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