引用本文:
张聪杰, 曹泽星, 武海顺, 徐昕, 张乾二. 聚炔烃电子吸收光谱的理论研究[J]. 物理化学学报,
2002, 18(07): 585-589.
doi:
10.3866/PKU.WHXB20020703
Citation: Zhang Cong-Jie, Cao Ze-Xing, Wu Hai-Shun, Xu Xin, Zhang Qian-Er. Electronic Spectra of Polyynes HC 2nH[J]. Acta Physico-Chimica Sinica, 2002, 18(07): 585-589. doi: 10.3866/PKU.WHXB20020703
Citation: Zhang Cong-Jie, Cao Ze-Xing, Wu Hai-Shun, Xu Xin, Zhang Qian-Er. Electronic Spectra of Polyynes HC 2nH[J]. Acta Physico-Chimica Sinica, 2002, 18(07): 585-589. doi: 10.3866/PKU.WHXB20020703
聚炔烃电子吸收光谱的理论研究
摘要:
应用DFT/B3LYP方法,在6-31G水平上计算了HC2nH(n=1～13)的基态平衡几何构型和振动频率.在基态平衡构型下,通过TD-B3LYP/cc-PVTZ计算,确定了HC2nH(n=1～5)体系电子跃迁的能量和对应的振子强度.根据计算结果并结合先前的价键研究导出了HC2nH聚炔烃体系电子跃迁能与体系大小n有关的解析表达式.
English
Electronic Spectra of Polyynes HC 2nH
Abstract:
Density functional theory with the B3LYP functional is used to determine the geometries and vibrational frequencies of HC 2nH (n=1～13). The vertical transition energies of HC 2nH (n=1～5) have
been estimated by TD-B3LYP/cc-PVTZ calculations.On the basis of theoretical calculations,a generally analytic expression for the chain-size n dependence of the vertical transition energy was suggested,which can predict excellent excitation energies in comparison with available observed bands.Current calculations reveal that a nonlinear behavior for the even-numbered HC2nH between the excitation energy and the number of carbon atoms.
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