From son@cc.nifhi.ac.ru Mon Oct 7 08:14:03 1996 Received: from netserv1.free.net for son@cc.nifhi.ac.ru by www.ccl.net (8.7.5/950822.1) id HAA08695; Mon, 7 Oct 1996 07:45:37 -0400 (EDT) Received: from cc.nifhi.ac.ru by netserv1.free.net (8.6.12.C2.1/8s) with ESMTP id OAA16950 for ; Mon, 7 Oct 1996 14:45:25 +0300 Received: from [193.233.8.21] (5t62.nifhi.ac.ru [193.233.8.21]) by cc.nifhi.ac.ru (8.6.11/8.6.9) with SMTP id PAA09935 for ; Mon, 7 Oct 1996 15:54:50 GMT Date: Mon, 7 Oct 96 03:22:22 CST From: "Irina K. Vorontsova" Message-Id: <27723.son@cc.nifhi.ac.ru> X-Minuet-Version: Minuet1.0_Beta_16 Reply-To: X-POPMail-Charset: English To: chemistry@www.ccl.net Subject: Heats of adsorption of simple molecules Dear colleagues, I'm intresting in some experimental value of heats of adsorption of simple molecules (H2O, N2, O2, CO2, NH3) on the ionic crystals (NaCl or MgO type). Could somebody help me please with information of this type. Thanks a lot in advance, Irina Vorontsova e-mail son@cc.nifhi.ac.ru From toukie@zui.unizh.ch Mon Oct 7 11:14:03 1996 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.7.5/950822.1) id KAA09359; Mon, 7 Oct 1996 10:25:14 -0400 (EDT) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA08715; Mon, 7 Oct 1996 15:29:35 +0100 Message-Id: <1.5.4.32.19961007142609.0066d4c4@zui.unizh.ch> X-Sender: toukie@zui.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 07 Oct 1996 15:26:09 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: Calc'n of delta G of solvation Dear Colleagues; Re FIELD, M. J. & HILLIER, I. H., Non-dissociative proton transfer in 2- pyridone-2-hydroxypyridine. An ab initio molecular orbital study. JCS Perkin II, 617-22 ('87) a formula for the delta G of solvation by bulk water is given involving the polarisability ("alpha"), dipole moment ("mu"), and spherical cavity of radius _a_ ("a"). I would very much appreciate hearing from anyone who has had experience using this or related equations for the calculation of delta G of solvation in which the values of alpha, mu, and a were calculated using MOPAC or a similar semi-empirical quantum mechanical scheme. Thanks in advance to all responders. Sincerely, S. Shapiro toukie@zui.unizh.ch From ccl@www.ccl.net Mon Oct 7 14:53:57 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id NAA00494; Mon, 7 Oct 1996 13:57:48 -0400 (EDT) Received: from rani.chem.yale.edu for lim@rani.chem.yale.edu by bedrock.ccl.net (8.8.0/950822.1) id NAA27197; Mon, 7 Oct 1996 13:47:49 -0400 (EDT) Received: by rani.chem.yale.edu; Mon, 7 Oct 96 13:47:50 -0400 From: Dongchul Lim Message-Id: <9610071747.AA16116@rani.chem.yale.edu> Subject: Gaussian cube visualization To: chemistry@ccl.net (Computational Chemistry) Date: Mon, 7 Oct 96 13:47:47 EDT X-Mailer: ELM [version 2.3 PL11] There have been many questions regarding visualization of the data generated by Gaussian CUBE. One way to visualize the CUBE data, e.g., isoelectron density and electrostatic potential, is to use the PSI88 package, although it's noninteractive. That is, you convert 3D volume data from a cube file into a format suitable for PSICON. Then, PSICON generates contour data, which can be displayed/printed on various devices. For more information about the PSI88 package, you may want to look at our web pages at http://zarbi.chem.yale.edu/programs/psi88.html Detailed procedure follows: 1. Rename a cube file as "kubsub.f17". Compile the following program and run it. (NOTE: This was written by Dan Severance, dan@sage.Syntex.Com) --------------- CUT HERE --------------------------- Program kubconv double precision input(51) character*80 junk real output(51,51,51) integer ia(30) double precision c(30),x(30),y(30),z(30) Real cr(30),xr(30),yr(30),zr(30) double precision x1,y1,z1,xo,yo,zo double precision x2,y2,z2,x3,y3,z3 C toang = 0.52917715 open(7,file='FOR007',form='unformatted') open(8,file='kubsub.f17',form='unformatted') read(7)Junk read(7)Junk read(7)Nat,xo,yo,zo write(*,*)' end of first',Nat,xo*toang,yo*toang,zo*toang read(7)I1,x1,y1,z1 write(*,*)' end of second',I1,x1*toang,y1*toang,z1*toang read(7)I2,x2,y2,z2 write(*,*)' end of third',I2,x2*toang,y2*toang,z2*toang read(7)I3,x3,y3,z3 write(*,*)' end of four lines ',i3,x3*toang,y3*toang,z3*toang read(7)(IA(I),c(I),x(I),y(I),z(I),I=1,nat) xo = xo * toang yo = yo * toang zo = zo * toang x1 = x1 * toang y1 = y1 * toang z1 = z1 * toang x2 = x2 * toang y2 = y2 * toang z2 = z2 * toang x3 = x3 * toang y3 = y3 * toang z3 = z3 * toang do I = 1, NAT c xr(I) = x(I)*toang c yr(I) = y(I)*toang c zr(I) = z(I)*toang xr(I) = x(I) yr(I) = y(I) zr(I) = z(I) Enddo write(*,'(i2,8x,3F10.6)')(IA(I),xr(I),yr(I),zr(I),I=1,nat) write(*,*)' end of atom input ' DO I = 1, I3 DO J = 1, I2 read(7)(input(k),K=1,i1) do K = 1, I1 output(k,j,i) = input(k)*toang enddo C write(*,*) I,J enddo enddo close(7) xmn = xo ymn = yo zmn = zo xmx = xmn + I1*x1 ymx = ymn + I2*y2 zmx = zmn + I3*z3 write(8)i1,nat write(8)(IA(I),I=1,NAT) write(8)(Xr(I),Yr(I),Zr(I),I=1,NAT) write(8)(((output(i,j,k),k=1,I1),j=1,I2),i=1,I3) write(8)xmn,xmx,ymn,ymx,zmn,zmx write(*,*)xmn,xmx,ymn,ymx,zmn,zmx stop end --------------- CUT HERE --------------------------- 2. A file named "FOR007" is generated in step 1. Create a file named, e.g., "psicon.in". Its contents may be ------ CUT HERE ------- PSICON INPUT FILE 1 1 0 1 0.075000 ------ CUT HERE ------- 3. Run PSICON. On UNIX, you would do % PSICON < psicon.in 4. Then run PSI2. From JeffAyres@postoffice.worldnet.att.net Mon Oct 7 22:53:53 1996 Received: from mtigwc02.worldnet.att.net for JeffAyres@postoffice.worldnet.att.net by www.ccl.net (8.8.0/950822.1) id WAA03006; Mon, 7 Oct 1996 22:30:40 -0400 (EDT) Received: from LOCALNAME ([207.147.206.130]) by mtigwc02.worldnet.att.net (post.office MTA v2.0 0613 ) with SMTP id AAA22147 for ; Tue, 8 Oct 1996 02:30:09 +0000 X-Sender: JeffAyres@postoffice.worldnet.att.net (Unverified) X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Jeffrey J Ayres Subject: Re:Help Date: Tue, 8 Oct 1996 02:30:09 +0000 Message-ID: <19961008023008.AAA22147@LOCALNAME> Elsevier can be located on the web at www.elsevier.com/catalogue/menu.html, you can request a purchase a copy or there maybe a sample copy of "Handbook of Gaussian Basis Sets" by R. Poirier, R. Kari, and Csizmadia I.G. From JeffAyres@postoffice.worldnet.att.net Mon Oct 7 23:53:52 1996 Received: from mtigwc02.worldnet.att.net for JeffAyres@postoffice.worldnet.att.net by www.ccl.net (8.8.0/950822.1) id XAA03229; Mon, 7 Oct 1996 23:29:34 -0400 (EDT) Received: from LOCALNAME ([207.147.240.174]) by mtigwc02.worldnet.att.net (post.office MTA v2.0 0613 ) with SMTP id AAA18834 for ; Tue, 8 Oct 1996 03:29:04 +0000 X-Sender: JeffAyres@postoffice.worldnet.att.net (Unverified) X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Jeffrey J Ayres Subject: Re:cal'n delta G of solvation Date: Tue, 8 Oct 1996 03:29:04 +0000 Message-ID: <19961008032902.AAA18834@LOCALNAME> The Spartan program, AM1 method will do delta G calculations for solvated and unsolvated molecules. The Spartan program may also do delta G energy of solvation calculations at the PM3 level. As defined in the Hyperchem manual alpha is the polarizability of an atom in the equations used in the 6-12 AtomVDWFormat entry set to SlaterKirkwood used in describing van der Waals interactions Bij= (C)(alpha i)(alpha j) ________________ ( alpha i)^1/2 ( alpha j)^1/2 ( _____) + (_____) ( N i ) ( N j ) Aij=1/2Bij(Ri+Rj)^6 Aij and Bij are parameters of interaction Ni=the effective number of valence electrons for an atom of type i Ri=the van der Waals radius of an atom of type i C is a constant which combines the permittivity of free space (epsilon knot), the charge of an electron (e), the mass of an electron (m) and Planck's constant C= 3eh _____________________ 4((pi)(epsilon knot)(m))^1/2 The 6-12AtomVDW Format entry set to SlaterKirkwood is used in Molecular Mechanics methods. The calculation of the value of mu pertains to the dipole vector of the atom.