| Abstrakt: |
A software package for spectral rotation analysis is described. The Infia a program features multiple simultaneous views of the analysis data, including a spectrum view with assignment markers; a LoomisWood-type view; and lists of assignments, bands, and vibrational states. Automatic combination difference prediction and parameter calculation are included for linear molecules, but the program can also be used to assign spectra for symmetric top molecules. The interactive nature of the program combined with the high level of automation makes possible rapid and reliable analyses even for difficult spectra with many overlapping bands and high peak densities. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 610622, 1999 |
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