Theoretical studies on the structures, electronic spectra and ionization energies of linear isoelectronic HC_2n+1P and NC_2nP (n=1–10)

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• 作者：Jinglai Zhang ; Wenpeng Wu and Zexing Cao
• 关键词：Phosphaalkynes HC_2n+1P and NC_2nP ; DFT and TD-DFT ; Electronic spectra ; Ionization energy ; Analytic expression
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：2006
• 出版时间：17 March 2006
• 年：2006
• 卷：761
• 期：1-3
• 页码：63-71
• 全文大小：375 K

文摘

Extensive theoretical studies on a series of linear phosphaalkynes HC_2n+1P and NC_2nP have been reported for the first time up to n