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Anharmonic vibrational levels of the two cyclic isomers of SiC_3

机译:SiC_3的两个环状异构体的非谐振动能级

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摘要

Using coupled-cluster approach full six-dimensional analytic potential energy surfaces for two cyclic SiC_3 isomers [C-C transannular bond(I)and Si-C transannular bond(II)] have been generated and used to calculate anharmonic vibrational wave functions.Several strong low-lying anharmonic resonances have been found.In both isomers already some of the fundamental transitions cannot be described within the harmonic approximation.Adiabatic electron affinities and ionization energies have been calculated as well.The Franck-Condon factors for the photodetachment processes c-SiC_3~-(I)->c-SiC_3(I)and c-SiC_3~-(II)->c-SiC_3(II)are reported.
机译:使用耦合簇方法,已生成两个环状SiC_3异构体的完整六维解析势能面[CC跨环键(I)和Si-C跨环键(II)],并用于计算非谐振动波函数。在两个异构体中,已经无法在谐波近似中描述一些基本跃迁;还计算了绝热电子亲和力和电离能;光解过程c-SiC_3〜的Franck-Condon因子报道了-(I)-> c-SiC_3(I)和c-SiC_3〜-(II)-> c-SiC_3(II)。

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