From topper@magnum.cooper.edu Mon Aug 8 10:32:36 1994 Received: from magnum.cooper.edu for topper@magnum.cooper.edu by www.ccl.net (8.6.9/930601.1506) id KAA06776; Mon, 8 Aug 1994 10:11:52 -0400 Received: by magnum.cooper.edu with UUCP id AA01673 (5.65c/IDA-1.4.4); Mon, 8 Aug 1994 10:19:21 -0400 Date: Mon, 8 Aug 1994 10:19:21 -0400 From: Robert_Topper Message-Id: <199408081419.AA01673@magnum.cooper.edu> To: "E. Lewars" , chemistry@ccl.net Subject: Re: CCL:CALCS ON HCN/HNC ISOMERIZATION Content-Length: 1634 With respect to the HCN/HNC isomerization; I can recommend a few useful references as a starting point: J.M. Bowman, B. Gazdy, J.A. Bentley, T.J. Lee, and C.E. Dateo, J. Chem. Phys. 99, 308 (1993); T.J. Lee, C.E. Dateo, B. Gazdy, and J.M. Bowman, J. Phys. Chem. 97, 8937 (1993); J.N. Murrell, S. Carter, and L.O. Halonen, J. Mol. Spec. 93, 307 (1982). In the first of these papers, experimental values are given for the bond lengths and fundamental frequencies for HCN and HNC, taken from several papers by Klemperer/Lehman et. al. . For HCN, the fundamentals are 3311, 713, and 2097 cm^-1; for HNC, " " " 3653, 477, and 2029 cm^-1. The papers by Bowman et.al. and Murrell et.al. seem to be to indicate that when high-level electronic structure methods are used to determine the potential surface and (anharmonic) vibrational perturbation theory [or DVR-DGB variational calculations] are used to calculate the vibrational energy levels, the transition frequencies reproduce experimental values within about 20 cm^-1 or less for both isomers. I hope that this is useful information. best, rqt ************************************************************************ Prof. Robert Q. Topper internet: topper@cooper.edu Department of Chemistry phone: (212) 353-4378 The Cooper Union FAX: (212) 353-4341 Cooper Square subway: take the N/R to 8th/NYU New York, NY 10003 USA or the 6 to Astor Place ************************************************************************ Thermodynamics forever...