Signature of [SiPAH]+ π-complexes in the interstellar medium

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Volume 494 / No 3 (February II 2009)

A&A, 494 3 (2009) 969-976

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Table 1:

Computational and experimental ionization potentials ( ${\it IP}$ s) of the four considered PAHs and of Si, with computational values obtained at the B3LYP/D95++** level of theory.
	${\it IP}$ (eV)		$\Delta {\it IP}$ (eV)^c
	Calc.^a	Exp.^b	Calc.	Exp.
naphthalene	7.82/7.91	8.14	-0.30/-0.21	-0.01
C₁₀H₈
pyrene	7.10/7.16	7.43	-1.02/-0.96	-0.72
C₁₆H₁₀
coronene	7.02/7.09	7.29	-1.10/-1.03	-0.86
C₂₄H₁₂
ovalene	6.40/6.43	6.71	-1.72/-1.69	-1.44
C₃₂H₁₄
Si	8.12	8.15

^a Adiabatic/vertical ${\it IP}$ . ^b Experimental values are extracted
from the NIST database. ^c $\Delta {\it IP}$ (eV) = ${\it IP}$ (PAH) - ${\it IP}$ (Si).

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