Research Article
Theoretical Studies of Structure, Spectroscopy, and Properties of a New Hydrazine Derivative
Table 3
Experimental and calculated absorption wavelength, energies, and oscillator strengths of compound (1) using the TD-HF/B3LYP/6-311G method.
| Excitation energies | Wavelength cal. gas phase | Oscillator strength (f) |
Expt. | HF/6-311G | LSDA/6-311G | HF/6-311G | LSDA/6-311G | HF/6-311G | LSDA/6-311G |
| 4.345 | 2.350 | 285 | 527 | 0.0080 | 0.0224 | 367 | 4.425 | 2.582 | 280 | 480 | 0.0005 | 0.4102 | — | 4.755 | 2.863 | 260 | 432 | 0.0522 | 0.0003 | 259 | 4.847 | 2.901 | 255 | 427 | 0.0008 | 0.0025 | — | 4.956 | 3.081 | 250 | 402 | 0.8317 | 0.0002 | — | 5.529 | 3.119 | 224 | 397 | 0.0604 | 0.0058 | 220 |
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