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 2:

Electronic states and calculated relative enthalpies at 0 K of the lowest energy isomers of [SiPAH]^0/+, with respect to the most stable dissociation products (Si(³P) + PAH) and (Si(³P) + PAH⁺) (corresponding to $\Delta H$ (0 K)) and with respect to (Si⁺(²P) + PAH) (corresponding to $\Delta H'$ (0 K)) at the B3LYP/D95++** level of theory. $E_{\rm b}$ (Si-PAH^0/+) = $-\Delta H$ (0 K).
	Electronic	$\Delta H$ (0 K)		Electronic	$\Delta H$ (0 K)	$\Delta H'$ (0 K)
	state	(eV)		state	(eV)	(eV)
[SiC₁₀H₈]⁰	³A''	-0.54	[SiC₁₀H₈]⁺	²A'	-2.67	-2.99
[SiC₁₆H₁₀]⁰	³A''	-0.58	[SiC₁₆H₁₀]⁺ (1)	²A	-2.08	-3.11
			[SiC₁₆H₁₀]⁺ (2)	²A	-1.86	-2.89
[SiC₂₄H₁₂]⁰	³A''	-0.58	[SiC₂₄H₁₂]⁺	²A	-1.95	-3.09
[SiC₃₂H₁₄]⁰	³A''	-0.49	[SiC₃₂H₁₄]⁺ (1)	²A	-1.69	-3.40
			[SiC₃₂H₁₄]⁺ (2)	²A	-1.58	-3.29
			[SiC₃₂H₁₄]⁺ (3)	²A	-1.57	-3.29

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