Calculation of the vibrational spectral density of NO2 via density correlation functions
The spectral density has been calculated for nitrogen dioxide in the energy range 0-12000 cm -1 using the density correlation method of Smith and Jeffrey. The V11 diabatic surface of Hirsch et al. was employed with a 3-dimensional discrete variable representation. Promising comparison with experimen...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
1997
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