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• W1966803588 abstract "This Letter presents the first anharmonic vibrational results obtained for the tetraphosphorus hexoxide and the tetraphosphorus decaoxide from PBE0/DFT calculations using a 6-311+G(2d) basis set. The quartic force fields are obtained from a linear regression procedure taking into consideration energies and analytical gradients and hessians. The vibrational energies levels are computed using a mixed variation-perturbation approach (VCI-P) in which the vibrational configuration interaction (VCI) space is guessed by a preliminary second order perturbative (P) treatment. Our theoretical results are compared with the existing Raman and IR data for a new vibrational analysis." @default.
• W1966803588 created "2016-06-24" @default.
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• W1966803588 date "2008-09-01" @default.
• W1966803588 modified "2023-10-18" @default.
• W1966803588 title "Vibrational spectra for P4O6 and P4O10 systems: Theoretical study from DFT quartic potential and mixed perturbation-variation method" @default.
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• W1966803588 doi "https://doi.org/10.1016/j.cplett.2008.07.056" @default.
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