MINUTES OF THE FIFTH MEETING OF THE RTN NETWORK
ON
"REACTIVE INTERMEDIATES"

(held in Southampton, UK, from 8 - 11 September 2002)

This meeting was organized by the Southampton group and it was held at both the Southampton University Chemistry Department and the Garden Court Hotel in Lyndhurst, New Forest, from 8 -11 September 2002. The list of the representatives from each research group participating in the Network, attending the Business and Scientific meetings, was as follows:
John Dyke (Co-ordinator) from Southampton, Kees de Lange (Network manager) from Amsterdam, Dolores Gauyacq from Orsay, Maria Lourdes Costa and Augusto Moutinho from Lisbon, Vladimir Bondybey and Martin Beyer from Garching, Theo Kitsopoulos from Crete, and Peter Watts and Andrew Bell from Porton Down. Goekhan Baykut from Bruker-Daltonik was not able to attend this meeting.

The following Young Researchers (YRs) and guests were also present at this Meeting: Lucia Zuin and Fabrizio Innocenti from Southampton, Giacomo Levita and Santy de Frutos from Porton, Ewa Witkowicz from Amsterdam, John O'Reilly from Orsay, Marcin Frankowski, Iulia Balteanu, and Petru Balaj from Garching, and Rachel Toomes from Crete.The speakers invited to this meeting to give keynote lectures, Ed Lee from Southampton, Chris Mayhew from Birmingham, Caroline Dessent from York, and Andrew Orr-Ewing from Bristol, also attended the Scientific sessions held during the meeting.

After an informal reception at the Network Co-ordinator's House on Saturday, September 7th, the participants met at an informal dinner, on Sunday 8th at the Highfield House Hotel, where the participants stayed overnight.
According to the schedule, on Monday, September 9th, the meeting started at 9.00 am, at the Southampton University Chemistry Department, with Welcome and Opening Remarks by the Co-ordinator. John Dyke also mentioned the objectives of the present Network Meeting, according to the conclusions drawn at the 2nd RTN Meeting, in Lisbon, concerning interactions among groups. He also presented several tasks that should be undertaken during the meeting, namely three workshops to discuss and conclude about research collaborations among groups, as well as YR exchanges. The last workshop should also take into account possible industrial placements. He also mentioned the pressing need of reaching the joint publications production target for the Mid-Term Review.

The first scientific session, chaired by Andy Bell, then started with the following programme:
(YRs employed by the Network are shown in bold)

9.15 h Keynote Lecture
Vladimir Bondybey, Garching
Exploring Solution Reactions in the Gas-Phase:
FT-ICR Studies of Chemistry and Stability of Solvated Ions
10.00 h Ewa Witkowicz, Vrije Universiteit, Amsterdam
Cavity ring-down spectroscopy on transient species in a pulsed planar plasma expansion
10.30 h Lucia Zuin, Southampton
Synchrotron Studies at Elettra of Reactive Species
11.00 h Coffee break
After the coffee break, at 11.30 h, John Dyke started Business Meeting 1, including possibilities for industrial placements (at Bruker and Leybold).

· Decisions taken at the Crete Meeting
They were re-examined by the Co-ordinator:
  1. The next Network meeting is in Southampton in September.
    Workshop Discussions on Joint Projects will be the main focus of this meeting, and these discussions should be given more time and should occur earlier in the programme (than in previous Network meetings).
  2. After the Southampton meeting, the order of six monthly meetings will be Bremen (March 26-30th 2003) – as Bruker has no budget, costs will have to be distributed between nodes -
    Orsay (September/October 2003)
    Salisbury (September/October 2004)
  3. Group leaders should send their next Annual Financial / Research Reports (following the previous format) to the Co-ordinator by September 30st 2002. YR time sheets are also needed.
  4. Financial and research plans have been agreed with the Amsterdam and Crete nodes.
  5. A decision had been taken to write an EoI for a FP6 Network of Excellence (NOE), by June 5th 2002.
  6. At future Network Meetings, YR talks will be reduced in number. Each YR will present a poster and a 5 minute summary (3 overheads) of his/her project, but only half of the YRs (ca. 5-6) will give 30-minute talks.
· Objectives of the 5th Network Meeting
· Mid-Term Review
· Milestones of the Training Programme
· Man-Month Estimate and Mid-Term Review
By the time of the Mid-Term Review, 40% of the deliverables (in terms of man-months) must be achieved:
Total in original contract = 300
40% target is 120

Number of Man-Months used by September 1st 2001 = 39
Number of Man-Months used by April 1st 2002 = 99
Estimate of Man-Months used by September 1st 2002 = 148
Estimate of Man-Months used by April 1st 2003 = 218

· Should We Ask For a No-Cost Extension On The Contract?
If So, For How Long? After discussion the following was agreed:
Ask for a six-month no-cost extension This was felt to be wise in view of the late start of the projects in Amsterdam and Crete, and would allow research goals in the Workplan to be achieved.
If the Mid-term review is in September 2003 in Orsay:
Man-Months used by September 1st 2003 = 288 (>90%) i .e above 40%
Time elapsed in project = 66% (c.f. 66%)
The Mid-Term Review Meeting should be early September or late August.
 At 12.00 h Kees de Lange made at first a brief introduction to the YR meeting which would take place after lunch at 16.15 h.
He then went on to organise the workshops on joint projects, as discussed in Crete: group divided into smaller groups for discussions. At this stage, Dolores Gauyacq suggested that the joint projects should also take into account the YRs views. The suggestion was accepted.
The joint project workshops and their respective reports were arranged as follows:

Workshop 1 – 12.00 h - 13.00 h
Reports at 14.15 h
Crete/ Amsterdam
Orsay/ Garching/ Porton
Lisbon/ Southampton

Workshop 2 –16.15 h - 17.15 h
Reports on Tuesday, at 11.45 h
Orsay/ Amsterdam
Lisbon/ Garching / Porton
Crete / Southampton

Workshop 3 - 12.15 h - 13.00 h
Reports on Tuesday, at 15.15 h
Amsterdam/ Southampton
Crete/ Garching
Lisbon/ Orsay
Garching/ Amsterdam
Southampton/ Garching / Porton

After group discussions concerning the workshop 1, the meeting was adjourned for lunch at 13.00 h.

Workshop 1 Reports at 14.15 h

Crete/ Amsterdam
  1. Ewa Witkowicz will go to Crete for one month, January 2003
  2. Rachel Toomes will go to Amsterdam for one month, early 2003

Orsay/ Garching/ Porton
Porton proposes a pyrimidine derivative of the organophosphates for study in the electrospray/matrix isolation setup. As a preliminary experiment, Vladimir suggested to try its fluorescence on a frozen sample from Porton.
An FT-ICR study of the decomposition of small, volatile organophosphates on metal clusters is proposed in Garching. Suitable candidate molecules must be chosen which are compatible with the instrument. The same molecules can be studied by matrix isolation in Garching.
With the Orsay group, diacetylene can be studied in a matrix, and the decomposition of partially deuterated ethylene can be studied on metal clusters in Garching. John O'Reilly is going to visit the matrix lab in Garching early in 2003 to study halogen substituted hydrocarbons of atmospheric relevance.

Lisbon/ Southampton
Collaboration is going well. Two joint publications (one on the azide work, azidoethanol, the other on O atoms with synchrotron radiation).
Giacomo Levita will visit Lisbon after Christmas for two months. António Dias (Ph. D. student) will visit Southampton, possibly next year, for one month.
Collaboration on the synchrotron project will continue with António Dias, and António Paiva collaborating on projects which use the Southampton spectrometer at the Elettra synchrotron source.

The second scientific session, chaired by Peter Watts, then started with the following programme, where the two first lectures are short keynote lectures:

14.30 h Chris Mayhew, University of Birmingham
Kinetic Studies of Negative Ion Reactions
14.50 h Ed Lee, University of Southampton
Simulation of photoelectron and electronic spectra of small molecules using a combined ab initio/Franck-Condon factor method
15.10 h John O'Reilly, Orsay
Fragmentation dynamics of ethylene following VUV excitation
15.40 h Coffee
At 16.00 h Kees de Lange chaired Workshop 2, while the YRs had a separate meeting.

The Co-ordinator started the second business meeting at 17.15 h, re-examining the following points:

  1. Agreed financial policy when a YR moves from Centre A to Centre B for short stay to carry out research

    It was agreed that Centre A will pay for travel and that Centre B will pay for local costs (i.e. subsistence) according to the rules and conditions of the host centre.
  2. Other important points

  3. Submission of project deliverables

    The project Co-ordinator needs to submit to the commission
    - A Database Report to be up-dated annually
    - A Periodic Progress Reports each 12 months from the project commencement date (September 1st) containing details of training programme and networking, joint programme of work, results and departure from work schedule
    - Mid-Term Review Report – to be the basis of discussion at the Mid-Term Review Meeting
    - The Principal Contractor needs to agree on the agenda and date of the Mid-Term Review with the Commission at least two months prior to the meeting.

  4. Re- examination of budget details, and allowable costs was made

  5. Financial status of the Network, including several models discussed in Crete to distribute the First Periodic Payment between the nodes was reviewed.

  6. Framework 6 – Our application for a Network of Excellence (NOE)
    Current state of play


    The list of participants in the FP6 "Reactive Intermediates" Network, which includes three areas: spectroscopy, ion-molecule reactions and theory, was shown. John Dyke made the point that Co-ordinators for each of the sub-areas will be needed.
- Summary of FP 6 Group
  1. Need to appoint Sub-Co-ordinators in the three above mentioned areas
  2. Need more groups in ion-molecule area.
  3. Need some groups who also do field measurements.
A number of new groups was suggested and it was decided to invite them to join.

At 18.00 h the delegates were taken by bus to the Crown Hotel in Lyndhurst. Checking- in was followed by dinner.

Tuesday, September 10 th

YR posters were put up first thing in the morning and left on display for the day. The lecture programme for the morning was as follows:

9.00 h Keynote Lecture
Kees de Lange, Amsterdam
Laser photoelectron spectroscopy: the surprising world of excited electronic states
9.45 h Giacomo Levita, Porton Down
Experimental Studies of Decomposition of Some Organic Azides
10.15 h Iulia Balteanu, Garching
Reactions of Ionic Rhodium Clusters with Organic Azides
10.45 h Coffee break
11.15 h 5 min YR short presentations (3 overheads maximum each)

Rachel Toomes, Crete
Measurement of differential cross-sections of H abstraction reactions using ion-imaging

Santy de Frutos, Southampton
PES study of the reaction of ozone with ethylene

Fabrizio Innocenti, Porton
Initial experiments on S and SH at Elettra

Marcin Frankowski, Garching
Matrix-Isolation study of azidoacetonitrile and azidoacetone

Petru Balaj, Garching
Temperature behaviour of the liquid-nitrogen ICR-cell
At 11.45 h Report from Joint Project Workshop 2 took place while YRs had a separate meeting until lunch time.

Report on Joint Project Workshop 2

Orsay/ Amsterdam (Southampton)

Combination of XUV laser spectroscopy and carbon containing radicals will be explored. Research activity will not take place before the end of 2002. In case this may lead to interesting results, Southampton has also expressed an interest to participate at a later stage.

Lisbon/ Garching / Porton

Collaboration is going quite well.
1. One joint publication is being prepared on the joint work carried out by Martin Beyer and Iulia Balteanu using FTICR to look for clusters of azides in Rhodium. The azidoacetonitrile study is complete (first publication) and the azidoacetone is under study.
2. Manuel Algarra, from Lisbon, visited Garching for three weeks where he worked with Marcin Frankowski on Matrix-Isolation of azidoacetonitrile and azidoacetone using a Neon matrix. A paper on this work will be prepared soon.

Future work:
1. A Portuguese master student will join Martin Beyer and Iulia Balteanu, for two weeks until Christmas, depending on Garching availability, to use FTICR to look for clusters of azidoacetic acid in Rhodium, in order to compare his results obtained on a Lisbon existing Ion-Trap Mass spectrometer.
Peter Watts from Porton will come then to Garching to discuss the results.
2. Lisbon will send another graduate student, depending also on Garching availability, to carry out studies, with Martin Beyer, employing FTICR for the study of fragmentation of some organic azides.
3. Martin Beyer will visit Lisbon in the near future in order to perform experiments
on adsorption of azides on Rd surfaces
4. Peter Watts from Porton will come to Lisbon to discuss the feasibility of the study of some organic azides by Ion Trap-MS.

Crete / Southampton

It was decided to exchange recent papers and make a plan for joint projects in Bremen. Obvious areas of collaboration are ion and electron imaging of photoionization of DMS and its complexes with Cl2 and HCl.

At 12.15 h the joint project workshop 3 was held, chaired by Kees de Lange. At 13.00 h the meeting was adjourned for lunch.

Martin Beyer was the chairman of the next Scientific session:
14.30 h Keynote Lecture<BR> Caroline Dessent, University of York
ZEKE studies of van der Waals complexes
15.15 h Report on Joint Project Workshop 3
Amsterdam/ Southampton
XUV on radicals is the obvious area of collaboration, which will be planned from March 2003. John Dyke will visit Amsterdam early in the New Year to plan a joint project using the XUV facility.

Crete/ Garching

1. Common interest in doing cavity ring down spectroscopy on cation clusters. A new post-doc would start in Crete to complete the new machine and continue in Garching.

2. Existing Ph. D. students will come to Crete to do photodissociation spectroscopy experiments of mass selected cation clusters.

Lisbon/ Orsay

Collaboration will continue with Antonio Paiva (Lisbon) visiting Orsay. It has been agreed that, once the experimental set-up is operational to start with azide work, samples will be sent there. A. Paiva will visit then to perform the REMPI experiments with the Orsay group.

Garching/ Amsterdam

No discussions were taken. The topic will be discussed further in Bremen.

Garching / Southampton

ZEKE-MPI experiment
A new post-doc will be arriving in Garching in September and will be trained to operate the laser spectrometer. Once this is achieved a YR from Southampton will visit Garching to carry out ZEKE experiments on the Me2S:Cl2 complex. This will happen in January 2003 at the earliest.

Southampton/ Garching / Porton

No progress could be reported here, but this interaction will be reactivated once a new YR has been appointed in Porton (hopefully in January 2003)

!5.30h YR POSTER SESSION-

  The following posters were presented by YRs:-

- Measurement of differential cross-sections of H abstraction reactions using ion-imaging, Rachel Toomes, Crete

- PES study of the reaction of ozone with ethylene, Santy de Frutos, Porton

- Initial experiments on S and SH at Elettra, Fabrizio Innocenti, Porton

- Matrix-Isolation study of azidoacetonitrile and azidoacetone, Marcin Frankowski, Garching

- Temperature behaviour of the liquid-nitrogen ICR-cell, - Petru Balaj, Garching

- CRDS spectroscopy of transient species, Ewa Witkowicz, Amsterdam

- Synchrotron studies of reactive species at Ellettra, Lucia Zuin, Southampton

- Fragmentation dynamics of ethylene on VUV excitation, J. O'Reilly, Orsay

- Experimental studis of decomposition of organic azides, G. Levita, Porton 

- Reactions of ionic Rhodium clusters with ionic azides, I. Balteanu, Garching

- Studies of ion-molecule reactions with a selected ion-flow tube, C. Mayhew, Birmingham

16.30 h Keynote Lecture
Andrew Orr-Ewing, Bristol
Applications of CRDS to Reactive Atmospheric Constituents
17.15 h John Dyke presented the "Summary Session" pointing out the following:
- Set milestones to be achieved by next meeting
- Industrial placements
- Plans for Mid-Term Review
- Second Annual Report

Kees de Lange presented, afterwards, a "Summary of Plans for Joint Projects":

Crete/Amsterdam
CRDS, Charged-particle Imaging
Early 2003

Orsay/Garching
YR to Garching
Early 2003

Lisbon/Southampton
Continuing

Orsay/Amsterdam
Explore possibilities of XUV and carbon containing radicals.
Southampton also interested.

Lisbon/ Garching<BR> Continuing

Crete/Southampton
Imaging DMS and complexes
After March 2003

Garching/Southampton
ZEKE – depends on arrival of postdoc in Garching

Lisbon /Orsay<BR> Continuing

Crete/Lisbon, Amsterdam/Lisbon, Garching/Amsterdam, and Southampton/ Porton Down
These interactions will be discussed at the next meeting in Bremen.
17.30 h

>
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 Marcin Frankowski summarised the results of the Yrs meetings:

The present programme is better than the previous ones.
There are questions to be discussed with group leaders:
- Six weeks is a long time for industrial placements. Thus, this should apply to postdocs and not to Ph. D. students.
- A list of the projects as well as abstracts of the talks should be on the YR web page.
- Yrs should move, from one Centre to other Centre, within existing projects.
- Key papers should be exchanged.


Closing remarks- John Dyke thanked the invited speakers who all presented outstanding contributions, and the YRs for their invaluable input, their oral contributions, their posters and their participation in the scientific discussions.

The Conference Dinner, at 20.00 h, ended this meeting.

Decisions taken at this meeting can be summarised as follows:
  1. The Network manager needs from each Team leader by September 30th: a Financial Report, a Research Report including Training Report, and YR Time Sheets.
  2. The Sixth Network Meeting will be held in Bremen March 26-30 2003.
  3. Team leaders need to send new material for the web page to the Network manager and check that their material on the web page is up-to-date. It is particularly important that new Network Publications are sent to the Network Manager.
  4. The Mid-Term Review will be held in Orsay, late August or early September 2003. The last Network Meeting will be held in Porton in September 2004.
  5. The Network Co-ordinator will notify Brussels that we would like a six month no-cost extension, to allow for the Workplan to be achieved, given the slow starts of the projects in Amsterdam and Crete.
  6. We shall aim to implement agreed joint projects and mobility of YRs before the next meeting.