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| Ô‡Ò»ÏÂÏÈÔÚ Analysis -> IR Spectrum ÖÐÝdÈë Hessian£¬ÔÙÓà Vibrational Analysis¡£µ«Õˆ×¢Òâß@Ö»ÊÇ Gamma •×ÓÕñ„Ó¡£ |
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²»¶®, ÊÇÕâ¸öÂð? Vibrational Analysis dialog The Vibrational Analysis dialog allows you to calculate the vibrational modes and intensities of molecules in suitable 3D model documents. To be suitable for vibrational analysis, the 3D model document must have a single Hessian matrix associated with it. This matrix can either be calculated directly using, for example, Discover or DMol3, or it can be imported into the model using the Insert From... command on the Edit menu. If the Hessian file contains atomic polar tensor information (used in the DMol3 and CASTEP modules, for example), vibrational mode intensities will also be calculated and displayed. The Vibrational Analysis dialog contains the following tabs: Analysis: Allows you to determine vibrational frequencies and intensities, and the spectrum for the active 3D model document, and to display the results. Options: Allows you to control how vibrational modes are calculated and how the results of the calculation are displayed. Access methods Menu Tools | Vibrational Analysis Further information Working with vibrational data Calculating vibrational frequencies |
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