New assignments of Raman spectra of tetrahedra and the effects of electronegativity. I. P4O10 and Si-containing molecules
Our new density functional theory calculations by Gaussian reproduce the bond lengths and Raman spectra of a number of model tetrahedral Si and P compounds [the ten compounds in the SiHxD4−x and SiFxCl4−x (x = 0–4) series, and the tetramer P4O10]. The number of symmetric A1 peaks is determined by gr...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2023-12-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0173015 |