By J. T. Clerc, H. Könitzer (auth.), Joachim Bargon (eds.)
The papers accumulated during this quantity have been offered at a global symposium on Computational tools in Chemistry. This symposium was once backed by means of IBM Germany and used to be held September 17-19, 1979, in undesirable Neuenahr, West Germany. in keeping with Graham Richards [Nature 278, 507 (1979)] the "Third Age of Quantum Chemistry" has started-;-where the result of quantum chemical calculations became so actual and trustworthy that they could consultant the experimentalists of their look for the unknown. the actual instance highlighted by way of Richards used to be the suc cessful prediction and next id of the relative energies, transition possibilities and geometries of the bottom triplet states of acetylene. The theoretical predictions have been dependent mainly upon the paintings of 3 teams: Kammer [Chern. Phys. Lett. ~, 529 (1970)] had made qualitatively right predictions; Demoulin [Chern. Phys. eleven, 329 (1975)] had calculated the capability power curves for the 2 lowest triplet states (3 and three ) of B A acetylene; and Wetmore and Schaefer III [J. Chern. Phys. ~~ 1648 (1978)] had decided the geometries of the cis (3B and ~A ) and the trans (3B and 3A ) isomers of those sta~es. Inua 2 2 guided seek, Wendt, Hunziker and Hippler [J. Chern. PHys. 70, 4044 (1979)] succeeded to find the anticipated close to infrared absorption of the cis triplet acetylene (no corresponding absorp tion for the trans shape was once came upon, that is in contract with theory), and the resolved constitution of the spectrum proven the anticipated geometries conclusively.
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SCHRADER ET AL. lA:_:NA~l~Y:S:1S===::::! SPECTRA HIDENTIFICATION .. l:l~S_ _ _~ OlECULAR OR CRYSTAL STRUCTUR Fig. 1. Computer applications in vibrational spectroscopy. During the last years technical development induced considerable impact of computer-techniques on vibrational spectroscopy. There is a surprising increase of the application of infrared spectrometers, which are directly coupled to mini computers. Most of these systems have the ability to perform the different editing procedures, shown in figure 1.
Chern. Phys. 59, 2284 (1973). b) CNDO; D. Bougeard, S. Bruggenthies, B. Schrader, J. Mol. Struct. (in press) . G. B. S. Hush, Chern. Phys. 38, 319 (1979). C. M. B. Person, B. Crawford, J. Chern. Phys. ~, 1266 (1956). e) CNDO; M. Spiekermann, D. Bougeard, B. Schrader, J. Mol. Struct. (in press). W. R. Pearce, J. Chern. Phys. 69, 2196 (1978). E. Blom, C. Altona, Mol. Phys.
Automatic Identification Our identification process is developed on the base of a paper of Rann (10). In this paper a spectrum is encoded as a number of ten digits. 000 40 B. SCHRADER ET AL. I 0 1 1 1,1,1,101,1,1,1,1' l' I INTENSITIES I::::: 1600 [BIT] CODING POSITION AND INTENSITIES OF SELECTED BANDS I ::::: 100 [BIT] REPRESENTATION AS CODENUMBERS BINARY CODING Fig. 2. Correction and reduction of vibrational spectra. 41 COMPUTER EVALUATION OF IR AND RAMAN SPECTRA 1 100 3 4 5 6 7 8 9 10 2 1 \ 80 lL o1 2 %T I.