The Use of Punched Cards in Molecular Structure Determinations II

نویسنده

  • LINUS PAULING
چکیده

I N this article we discuss briefly the evalua­ tion of the intensity and radial distribution functions which are involved in the determina­ tion of the structures of gas molecules by the electron diffraction method.1 Heretofore, these calculations were by far the most time-consuming part of the entire investigation; however, with International Business Machines Corporation equipment and the punched card files described here the calculations typically require about the same amount of time as the preparation and visual examination of the diffraction photo­ graphs. In addition to speeding up the ordinary course of the work, the rapid punched card methods make feasible the use of certain powerful and generally useful numerical methods which would have proved too time-consuming to be practical with the earlier computational pro­ cedures. These new methods may be expected to facilitate the study of relatively complicated molecules. . THE THEORETICAL INTENSITY FUNCTIONS

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تاریخ انتشار 2014