From av@ocirs4.unizh.ch Sat Apr 23 03:30:48 1994 Received: from ocirs4.unizh.ch for av@ocirs4.unizh.ch by www.ccl.net (8.6.4/930601.1506) id DAA19369; Sat, 23 Apr 1994 03:26:50 -0400 Received: by ocirs4.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA10379; Sat, 23 Apr 1994 09:25:25 +0100 Date: Sat, 23 Apr 1994 09:25:25 +0100 From: av@ocirs4.unizh.ch (Alexander Voityuk) Message-Id: <9404230825.AA10379@ocirs4.unizh.ch> To: chemistry@ccl.net Subject: Hg in MNDO Dear Netters , I'd like to present new MNDO parameters for Hg. I'm not going to publish the results , but I think the parameters can be used for MNDO calculations Hg containing molecules. With best regards Dr. Alexander A.Voityuk USS -18.81564903 UPP -13.92001857 ZS 2.36494392 ZP 1.74968736 BETAS -2.41146186 BETAP -3.17623022 ALPHA 1.35835673 GSS 8.31564948 GPP 7.11525878 GSP 7.97413899 GP2 6.17124983 HSP .72780882 HPP .47200447 Calculated and observed heats of formation (kcal/mol) MOLECULE Exp. MNDO * MNDO Hg+ 256.8 256.8 222.5 Hg++ 690.8 690.7 679.3 Hg2 26.0 26.3 30.0 HgH radical 57.0 55.7 37.4 Hg(CH3) cation 222.1 225.0 216.0 Hg(CH3) radical 39.9 33.5 24.9 Hg(CH3)2 22.3 12.0 .8 Hg(C2H5)2 18.0 6.3 3.2 Hg(i-C3H7)2 9.6 5.6 14.8 Hg(C3H7)2 8.5 -2.3 -1.5 Hg(C6H5)2 93.5 90.0 93.5 Hg(CN)2 91.1 80.4 58.9 Hg(Acac)2 -141.2 -138.4 -116.5 HgCl radical 18.7 8.9 -10.4 HgCl2 -35.0 -38.7 -47.1 Hg(CH3)Cl -12.5 -18.4 -27.4 Hg(C2H5)Cl -15.0 -21.0 -25.8 C3H7HgCl -20.6 -25.6 -27.0 i-C3H7HgCl -20.1 -21.1 -19.5 Hg(C6H5)Cl 24.6 22.6 20.8 HgBr radical 24.9 27.7 10.9 HgBr2 -20.4 -4.3 -6.9 Hg(CH3)Br -4.4 .2 -6.6 Hg(C2H5)Br -7.2 -2.4 -5.0 C3H7HgBr -12.7 -7.2 -6.3 i-C3H7HgBr -12.6 -2.6 1.2 Hg(C6H5)Br 32.8 40.9 41.4 HgClBr -28.0 -21.6 -27.2 HgI radical 31.9 32.4 20.2 HgI2 -3.9 1.2 9.9 Hg(CH3)I 5.2 5.4 3.2 Hg(C2H5)I 3.3 2.7 4.6 C3H7HgI -1.2 -1.9 3.2 i-C3H7HgI -1.1 2.5 10.7 Hg(C6H5)I 42.6 45.2 50.6 HgClI -19.6 -19.3 -19.6 HgBrI -12.1 -1.8 1.0 MEAN ERROR ( 37 comparisons ) -.17 -3.77 MEAN ABSOLUTE ERROR 4.88 10.93 * New parameters were used From QUANTUM%PLPUAM11.BITNET@phem3.acs.ohio-state.edu Sat Apr 23 12:30:51 1994 Received: from phem3 for QUANTUM%PLPUAM11.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.4/930601.1506) id MAA21194; Sat, 23 Apr 1994 12:18:07 -0400 Received: from PLPUAM11 (MAILER@PLPUAM11) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HBIHLXJAAO99DSXQ@phem3.acs.ohio-state.edu>; Sat, 23 Apr 1994 12:09:01 EDT Received: from PLPUAM11 (QUANTUM) by PLPUAM11 (Mailer R2.07) with BSMTP id 1827; Thu, 21 Apr 94 16:13:35 CET Date: Thu, 21 Apr 1994 16:13:25 +0100 (CET) From: Jacek Rychlewski Subject: Conference on Molecular Spectroscopy To: Chem List Message-id: <01HBIIHV2PG499DSXQ@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT XIII INTERNATIONAL CONFERENCE ON HIGH RESOLUTION MOLECULAR SPECTROSCOPY POZNAN 94 SEPTEMBER 5 - 9, 1994 International Steering Committee: Local Organization Committee: Address: J. T. Hougen - Chairman M. Betrancourt G. Di Lonardo V. Tyuterev M. Winnewisser J. Konarski - Chairman J. Galica J. Koput M. Kreglewski J. Rychlewski Grunwaldzka 6 PL 60-780 Poznan, Poland Tel. (+4861) 699-181 ext. 455 Fax. (+4861) 658-008 E-mail: poznan94@PLPUAM11.BITNET SECOND CIRCULAR Dear Colleague, This circular gives further information about the XIII International Conference on High Resolution Molecular Spectroscopy at Poznan, Poland, in September 1994. The Conference will be located at the facilities of the Adam Mickiewicz University in Poznan. I. Scientific program: 1. The meeting will last five days and the scientific program covers a broad field of modern theoretical and experimental vibrational-rotational high resolution spectroscopy. Two sessions will be held each day, morning and afternoon, except Tuesday afternoon when the excursion is planned. All sessions will be plenary. 2. The following invited speakers have already confirmed their participation in the meeting: M. S. Child J. Demaison J. M. Flaud L. Fusina J. T. Hougen H. Jones G. Pierre V. Spirko W. Stahl W. T. Raynes B. Winnewisser 3. The contributions can be presented at poster sessions or as short ( 15 minutes) talks. The Organizing Committee can not guarantee that all wishes will be fulfilled. II. Abstracts: Each abstract should be printed on a single page of A4 paper (21 x 29.7 cm), headed with the title, name(s), affiliation and mailing address of the Author(s). The name of the Author who will attend the meeting should be underlined. For the detailed information see the attached sheet. Two copies of your abstract should be received by the Local Organizing Committee at Poznan before May 15th, 1994. III. Participation fee (in USA $): regular fee $ 150,- reduced fee for students (please do not forget your student ID) $ 60,- fee for accompanying persons $ 120,- This fee covers: organization of the meeting, printing of the book of abstracts, refreshment on Sunday evening September 4th, excursion with banquet on Tuesday, cultural event on Thursday evening. The fee for accompanying persons covers also two additional excursions. IV. Accommodation: 1. At the University dormitory "Jowita" (200 m from the main University building where the meeting will be held): - single room (two rooms share a bathroom) $ 10,- per night (including breakfast) - meals (lunch and dinner) in the cafeteria $ 10,- per day (i.e. $ 5,- per meal) 2. At the hotels: within the walking distance from the main University building there are hotels at $60 - 120 per night (including breakfast). For those who will pay the registration fee a reservation in the hotels can be made (in general the withdrawal of the reservation is difficult). 3. The accommodation and meals should be paid upon the arrival in Poznan at the Conference Office at the "Jowita" dormitory. V. Payment: - participation fee should be paid in the USA $ before May 15th, 1994, to the following account: UAM Poznan, Poland WBK VI O/Poznan 356224 - 4721 - please indicate the purpose: XIII HRMS 249.30.202 - If you forget to indicate the purpose we may have problem in locating your payment. The third circular will be distributed before the end of June. Looking forward to see you in Poznan, the Local Organizing Committee will appreciate your observance of the deadlines. -------------------------------------------------------------------- Poznan is located in the western part of Poland, 300 km west of Warsaw, east of Berlin, and north of Prague. It 1300 km west of Moscow and 1400 km east of Paris. How to reach Poznan? (a) by plane - Poznan has connection to many cities in Europe and America through the Warsaw airport. The local airport offers direct connection to Dusseldorf. (b) by train - Eurocity network connects Poznan with main cities in Europe. There are two fast trains per day from Moscow, St.Petetersburg, and one from Brussels, Koln, Kiev, Vilnius, Budapest and Prague. (c) by car - from Berlin 240 km ( highway 30/E2), from Prague 425 km (route E67/8 to Wroclaw and route NR 5 from Wroclaw to Poznan) REGISTRATION FORM (should be returned before May 15th, 1994) Surname (Mr, Ms): First name: Number of accompanying persons: Affiliation: Address: Phone: Fax: E-mail: Title of the contribution: Desired form of the contribution: Poster Oral Reservation of the accommodation: from .............. to .............. September 1994: a) in the hotel ( single, double, ............... room) yes no Price range in USA $ per person: ................................ b) in the "Jowita" dormitory yes no (for accompanying person a separate room will be reserved) Reservation of meals: lunch Mo Tu We Thu Fri dinner Mo Banquet We Thu (The cost of banquet is included in the participation fee.) I have transferred a total of USA $ ............ on (date) to your account. Other wishes: ...................................... Signature From KEWISE@aardvark.ucs.uoknor.edu Sat Apr 23 13:30:52 1994 Received: from aardvark.ucs.uoknor.edu for KEWISE@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id NAA21427; Sat, 23 Apr 1994 13:08:19 -0400 From: Message-Id: <199404231708.NAA21427@www.ccl.net> Date: Sat, 23 Apr 94 12:08 CDT Subject: MD Parameters To: CHEMISTRY@ccl.net X-VMS-To: IN%"CHEMISTRY@ccl.net" Hello... Can anyone tell me where I can find molecular dynamics parameters for Hg(II) and Cd(II)? We are using the AMBER package for the calculations, and we are interested in calculating free energies of various metal-ligand complexes involving these metals. Any help will be greatly appreciated. Also I will summarize the responses if there is interest. Kris Wise University of Oklahoma at Norman KEWISE@aardvark.ucs.uoknor.edu