From owner-chemistry@ccl.net Sat Sep 24 00:50:55 2005 From: "CCL" To: CCL Subject: CCL: High Raman intensities Message-Id: <-29289-050923165321-29700-rIiCCnFuDsqIIdIWZd4AHQ_+_server.ccl.net> X-Original-From: laurent favaro Content-Type: multipart/alternative; boundary="------------060805010304060504080307" Date: Sat, 24 Sep 2005 05:18:41 +0200 MIME-Version: 1.0 Sent to CCL by: laurent favaro [laurent.favaro_+_lpces.u-psud.fr] --Replace strange characters with the "at" sign to recover email address--. --------------060805010304060504080307 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit I do not have any compound in mind. I just wanna understand which caracteristic of the bond can leads to high intensity, > from a theoretical point of vue. I know that raman intensity is relied to the variation of polarizability during the vibration. By example, it is well known that pi bonding can have higher response than sigma bonding. Why ? One can be helped by listing strong Raman scaterers and try to find common caracteristics. If anybody has that kind of list or a theoretical explanation, it would be very helpful for me. thank's :-) Best regards. Laurent Favaro CCL a écrit: >Sent to CCL by: "Shobe, David" [dshobe[A]sud-chemieinc.com] > >--Replace strange characters with the "at" sign to recover email address--. > >Dr Roma E Oakes wrote: > > >>I'm not sure what you mean by 'high' Raman intensities? Do you mean >>intensities at high wavenumber, or calculated intensities that are >>higher than experimental? >> >> > >I just assumed Laurent meant that the *intensities* were high, i.e. higher than for a typical (organic?) compound. > >..and Laurent, > >Do you have particular compounds in mind and wish to know how to calculate the raman intensities? Or do you not have any particular compounds in mind and wish to know what chemical structures are likely to cause high raman activity? > >--David Shobe, Ph.D., M.L.S. >Süd-Chemie, Inc. >phone (502) 634-7409 >fax (502) 634-7724 > >Don't bother flaming me: I'm behind a firewall. > > > >-----Original Message----- > > >>From: owner-chemistry_+_ccl.net [mailto:owner-chemistry_+_ccl.net] >> >> >Sent: Wednesday, September 21, 2005 2:46 AM >To: Shobe, David >Subject: CCL: High Raman intensities > > >Sent to CCL by: "Roma Oakes" [r.e.oakes*|*btconnect.com] > >--Replace strange characters with the "at" sign to recover email address--. > >Dear Laurent > >I'm not sure what you mean by 'high' Raman intensities? Do you mean intensities at high wavenumber, or calculated intensities that are higher than experimental? Perhaps these papers will help you > >Zuzana Benkova, A. J. Sadlej, R.E. Oakes and S.E.J. Bell, "Reduced Size Polarized Basis Sets for Calculations of Molecular Electric Properties. I. >The Basis Set Generation." Journal of Computational Chemistry, 2005, Vol 26, p 145-153. > >Roma E. Oakes, S.E.J. Bell, Z. Benkova and A. J. Sadlej, "Reduced Size Polarized Basis Sets for Calculations of Molecular Electric Properties. II. >Simulation of the Raman Spectra." Journal of Computational Chemistry, 2005, Vol 26, p 154-159. > >Zuzana Benkova, Andrzej J. Sadlej, Roma E. Oakes and Steven E. J. Bell. >"Reduced-size polarized basis sets for calculations of molecular electric properties. III. Second-row atoms." Theoretical Chemistry Accounts, 2005, Vol 4, p 238-247. > >Roma E. Oakes, J.R. Beattie, B.W. Moss, S.E.J. Bell, "Conformations, Vibrational Frequencies and Raman Intensities of Short-Chain Fatty Acid Methyl Esters using DFT with 6-31G(d) and Sadlej pVTZ Basis Sets", Journal of Molecular Structure - Theochem, 2002, Vol 586, Issue 1-3, p 91-110. > >Best regards, > >Roma > > >Dr Roma E Oakes >Visiting Research Fellow >Innovative Molecular Materials Group >School of Chemistry and Chemical Engineering Queen's University Belfast. BT9 5NW Visit my Website at; http://home.btconnect.com/reoakes/ > >-----Original Message----- > > >>From: owner-chemistry_+_ccl.net [mailto:owner-chemistry_+_ccl.net] >> >> >Sent: 20 September 2005 23:49 >To: Oakes, roma >Subject: CCL: High Raman intensities > > >Sent to CCL by: laurent favaro [laurent.favaro * lpces.u-psud.fr] > >--Replace strange characters with the "at" sign to recover email address--. > >Hi > >I am searching for informations on high Raman intensities. >Does anyone heard about theoretical investigation ? >Thank you very much. >Best regards, > >L. Favaro> > > > > > --------------060805010304060504080307 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit I do not have any compound in mind.
I just wanna understand which caracteristic of the bond can leads to high intensity,
> from a theoretical point of vue.
I know that raman intensity is relied to the variation of polarizability during the vibration.
By example, it is well known that pi bonding can have higher response than sigma bonding.
Why ?
One can be helped by listing strong Raman scaterers
and try to find common caracteristics.
If anybody has that kind of list or a theoretical explanation,
it would be very helpful for me.
thank's
:-)
Best regards.

Laurent Favaro


CCL a écrit:
Sent to CCL by: "Shobe, David" [dshobe[A]sud-chemieinc.com]

--Replace strange characters with the "at" sign to recover email address--.

Dr Roma E Oakes wrote:
  
I'm not sure what you mean by 'high' Raman intensities? Do you mean 
intensities at high wavenumber, or calculated intensities that are 
higher than experimental?  
    

I just assumed Laurent meant that the *intensities* were high, i.e. higher than for a typical (organic?) compound.  

..and Laurent, 

Do you have particular compounds in mind and wish to know how to calculate the raman intensities?  Or do you not have any particular compounds in mind and wish to know what chemical structures are likely to cause high raman activity?

--David Shobe, Ph.D., M.L.S.
Süd-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724

Don't bother flaming me: I'm behind a firewall.



-----Original Message-----
  
From: owner-chemistry_+_ccl.net [mailto:owner-chemistry_+_ccl.net] 
    
Sent: Wednesday, September 21, 2005 2:46 AM
To: Shobe, David
Subject: CCL: High Raman intensities


Sent to CCL by: "Roma Oakes" [r.e.oakes*|*btconnect.com]

--Replace strange characters with the "at" sign to recover email address--.

Dear Laurent

I'm not sure what you mean by 'high' Raman intensities? Do you mean intensities at high wavenumber, or calculated intensities that are higher than experimental? Perhaps these papers will help you

Zuzana Benkova, A. J. Sadlej, R.E. Oakes and S.E.J. Bell, "Reduced Size Polarized Basis Sets for Calculations of Molecular Electric Properties. I.
The Basis Set Generation." Journal of Computational Chemistry, 2005, Vol 26, p 145-153.

Roma E. Oakes, S.E.J. Bell, Z. Benkova and A. J. Sadlej, "Reduced Size Polarized Basis Sets for Calculations of Molecular Electric Properties. II.
Simulation of the Raman Spectra." Journal of Computational Chemistry, 2005, Vol 26, p 154-159.

Zuzana Benkova, Andrzej J. Sadlej, Roma E. Oakes and Steven E. J. Bell.
"Reduced-size polarized basis sets for calculations of molecular electric properties. III. Second-row atoms." Theoretical Chemistry Accounts, 2005, Vol 4, p 238-247.

Roma E. Oakes, J.R. Beattie, B.W. Moss, S.E.J. Bell, "Conformations, Vibrational Frequencies and Raman Intensities of Short-Chain Fatty Acid Methyl Esters using DFT with 6-31G(d) and Sadlej pVTZ Basis Sets", Journal of Molecular Structure - Theochem, 2002, Vol 586, Issue 1-3, p 91-110.

Best regards,

Roma


Dr Roma E Oakes
Visiting Research Fellow
Innovative Molecular Materials Group
School of Chemistry and Chemical Engineering Queen's University Belfast. BT9 5NW Visit my Website at; http://home.btconnect.com/reoakes/

-----Original Message-----
  
From: owner-chemistry_+_ccl.net [mailto:owner-chemistry_+_ccl.net]
    
Sent: 20 September 2005 23:49
To: Oakes, roma
Subject: CCL: High Raman intensities


Sent to CCL by: laurent favaro [laurent.favaro * lpces.u-psud.fr]

--Replace strange characters with the "at" sign to recover email address--.

Hi

I am searching for informations on high Raman intensities.
Does anyone heard about theoretical investigation ?
Thank you very much.
Best regards,

L. Favaroand send your message to:  CHEMISTRY_+_ccl.net

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--------------060805010304060504080307-- From owner-chemistry@ccl.net Sat Sep 24 03:58:09 2005 From: "CCL" To: CCL Subject: CCL: Changes on CCL -- from your busy CCL manager Message-Id: <-29290-050924035342-32581-VfoThUmVN9sLqLi5KITffQ**server.ccl.net> X-Original-From: janl**speakeasy.net Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Sat, 24 Sep 2005 07:53:36 +0000 MIME-Version: 1.0 Sent to CCL by: janl**speakeasy.net --Replace strange characters with the "at" sign to recover email address--. Dear CCL Community.. This is your CCL manager speaking... I will try to send two messages today, though it is getting late {:-(}: 1) about list operation and volume of traffic. 2) about paying for job advertising and general situation of the list. I will start from the Nr. 2. Executive summary: ================= In short... I will start charging for job advertising on CCL from now on. If you feel outraged that this list "goes commercial" read further. Maybe you will change your mind. If you value the CCL job list: http://www.ccl.net/chemistry/announcements/jobs/ help spread the word, use it, tell your friends, and help to make it even more successful and pay for your ads. You do not have then to read the rest {:-)}. The Long Story: =============== The Computational Chemistry List started in January 1991. Some of you got older and wiser being on the list. I think that the list is quite useful, and worth maintaining, improving and continuing. There is a problem with this, however. When I started the list, it was e-mail based, and the archives were accessible by FTP. We were checking by "finger" if people are at their screen, and the root password was "password". Things have changed... The statistics for the week Sept. 11-18, 2005: 1) 237543 attempts to attack vulnerable IP ports recorded on the firewall that guards the ccl.net server. 2) 13405 attempts to crack passwords on the ccl.net server 3) 26795 spamming attempts rejected by greylisting 4) 21067 spamming attempts rejected by blacklisting (the list of spamming IP addresses that are rejected is available at: http://www.ccl.net/spammers.txt) 5) 1491 spam messages killed by spamassassin (those that got through the first filters) 6) 624 spam messages that were killed by my own filters 7) 235 spam mails rejected due to unresolved domains (spammers got smarter and put hacked IPs into their DNSes now for the duration of spamware session). 8) 402392 web pages visited on ccl.net server 9) 6354 attempts to crack passwords to my https pages used for CCL list administration. 10) 11174 connections to FTP server, many of those The "egrep 'something' logfile | wc -l" is a great tool... I am not bragging... I am just telling you so you have a picture... Maintaining the status quo on CCL.NET is not really an option, since I have to chase the spammers, crackers, and the sheer volume of traffic. List currently runs from my home. It is not supported, housed, or patronized by any other "organization" but me. To protect myself (to the extent possible) from legal liabilities (maybe something about it in the next message...). I registered CCL as an LLC in the State of Ohio under the name: "Computational Chemistry List, Ltd". CCL no longer is a non-profit organization and does not run under "umbrella". I, myself, do not have time to go through the red tape (it is not really that difficult to get the 501(c)3 status with the IRS, the problem is maintaining it and paying attention to "conflict of interest" issue and filing tons of tax forms -- lawyers and accountants are needed, or extensive self-study.). Some of you may know that I resigned my recent position and moved back to Columbus. I am currently reviewing my options. The reason for this was quite simple: my wife could not get a sensible job where I was, and kids told me: "over my dead body" (teens, you know...), and after 1.5 year of commuting on weekends, I had to call it quit. With gas prices as they are, it was only a matter of time that my bills at the pump will take half of my salary. I am now thinking of what to do next. I am a computer geek, as some of you know, and not that bad a chemist/scientist myself. Some people already asked me if I am available. So I hope that I can manage even in these hard times... Don't worry... However, I want to find out if I can justify putting time into CCL. It is quite hard to dump this teenager (it is almost 15 year old...). I am far from retirement and I have to put food on the table and get my kids through college. Most of you understand it quite well. I came to US from Poland with a single suitcase, and there is no rich grandpa who will bail me out (in fact, they are all dead {:-(} and communists and II WW managed to clean them up from earthly possessions). I am married happily, but the dowry was not what got me to the altar. I also did not make millions bailing out in time during the .com era. I am a typical American... {:-(}. > From now on, I will charge for job advertising on CCL. Please visit the http://www.ccl.net/jobs and tell me what you think. Over the years, this CCL service proved very successful. People/organizations who were posting jobs there were finding suitable candidates often in days. Some of you also found good positions by applying for jobs that were posted there (yes... I got scores of personal "thank you" e-mails). But the list was also based on "voluntary donations" that I did not enforce too much. First, I was very restricted in how I could spend these funds on CCL operating budget in my parent organization. Second, the bureaucrats at my academic institutions did not like this income too much, since it was not big enough to make a significant change in the budget, and yet, it was difficult to justify as "university related income". Now, that Universities, Inc. are doing all kinds of things to maintain their dwindling support, and they have ways and good experience of dealing with the publicity and creative tax reporting, it would be easier, but in this case, the income had a decimal point in a wrong place... I ask you to help me to make this service to be used. Please talk to your friends, bosses, HR people, etc. and encourage them to use the service. I do not want a hand-out or charity. This thing is useful and has a very good track record, as some of you know. The Main Job index page: http://www.ccl.net/chemistry/announcements/jobs/ had more than a million hits since 1999, and the interest is growing. The entries are listed on Google in a few days. So I am not asking for favor, but for your support of the service that is useful for you too, on both ends of the process: as those who hire and those how get hired. I will see if the income from this venture will cover some/much of my time, the hardware and my Internet connection charges. I have a lot of ideas for improving the CCL, but as you now understand, I have to face the realities as most of you do. I pretty much know "what would be good to have" on CCL, especially, due to the fact that in the last few years I could not spent enough time on improving CCL and dealing with the challenges of today's Internet. I simply had to earn my keep... Of course, once people have to pay for job advertising, they may loose interest. I do understand this, though they are getting really a good deal. I did some sales talk on the jobs web pages if you want the arguments. While I got attached emotionally to CCL, my wife and kids did not, so we will wait and see. Do not be mislead that I only work on the stuff that can bring money. You probably saw that I changed the distribution mode of CCL. This was done to PROTECT YOU, not me. I will explain some of this in the next message. I am also quite close to introducing new subscription and unsubscription options rather than the old fashioned email: "Sign me up" or "Take me off". I plan other services that could bring some income that would allow me to work on CCL. I want to do something that will be useful for the CCL community, and yet can support CCL. For example: 1) CCL Archives on DVD (I know my bandwidth is slow: 768kb up, but again, I will gladly make it OC3 if I can afford it {:-)}. 2) Non-intrusive banner advertising. 3) Providing you with the opportunity to create pages that would advertise your own ventures and consulting activities to the focused group of people on the list. The 1) will require that I really update and reorganize CCL archives. This should benefit you greatly. The 2) is quite straightforward, but I need to automatize it, rather than waste time on manually checking if all HTML table tags are closed, and when the banner ad expired, etc. The 3) may really help many of you to get exposure or to find someone who will do the contract for you. I know that conference pages are out of date. I need to do the Conference Submission page. I know that the search engine is very needed and I had to disable it, since it was brining the average load to over 3.0. Obviously, I need a good server for CCL, since my hard drives are already red hot. Guess what... I need your support... And you need the CCL, so support it... [John Kennedy said: ... Oh, well... I will save you this... {:-)}] In short, if you see CCL useful in the future help and advice, or else I will have to find something else to do. I will cry and sob but will have to get over it {:-(}. Please do not discuss it on CCL. I would rather have your personal communications. Who knows who is listening, and also the discussions around the CCL will distract us from discussion of CC. I will really appreciate your comments and advice, but be understanding that I may not get back to you right away. Thanks for you patience if you got so far. Jan Labanowski, CCL.NET Manager (this is what they call you if you have a one person LLC {:-)}. I am not a President {:-)}. Email: jkl**ccl.net (and few others). From owner-chemistry@ccl.net Sat Sep 24 17:33:45 2005 From: "CCL" To: CCL Subject: CCL: away from the office Message-Id: <-29291-050924055019-9700-TEwDQvSftngtRjyS2Ax74w|*|server.ccl.net> X-Original-From: Katalin Nadassy Content-Disposition: inline Content-type: multipart/alternative; Boundary="0__=0FBBFA15DFA22A348f9e8a93df938690918c0FBBFA15DFA22A34" Date: Sat, 24 Sep 2005 10:02:34 +0100 MIME-Version: 1.0 Sent to CCL by: Katalin Nadassy [katalinn|*|accelrys.com] --Replace strange characters with the "at" sign to recover email address--. --0__=0FBBFA15DFA22A348f9e8a93df938690918c0FBBFA15DFA22A34 Content-type: text/plain; charset=US-ASCII I will be out of the office starting 24/09/2005 and will not return until 10/10/2005. Thank you very much for your message. I am currently out of the office until Monday 10, October. I will not have access to my e-mail during this time. However I will respond to your message as soon as possible after my return. Please accept my appology for the delay in my reply. If you have an urgent support request please call our support hotline on +44 (0) 845 741 3375 or e-mail support-eu|*|accelrys.com Many thanks, Katalin --0__=0FBBFA15DFA22A348f9e8a93df938690918c0FBBFA15DFA22A34 Content-type: text/html; charset=US-ASCII Content-Disposition: inline

I will be out of the office starting 24/09/2005 and will not return until 10/10/2005.

Thank you very much for your message.
I am currently out of the office until Monday 10, October.

I will not have access to my e-mail during this time.

However I will respond to your message as soon as possible after my return.

Please accept my appology for the delay in my reply.

If you have an urgent support request please call our support hotline on +44 (0) 845 741 3375 or e-mail support-eu|*|accelrys.com

Many thanks,

Katalin
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