Optimized geometry, vibration (IR and Raman) spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study
The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT). The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various inte...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Sciendo
2016-03-01
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| Series: | Materials Science-Poland |
| Subjects: | |
| Online Access: | https://doi.org/10.1515/msp-2016-0002 |