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首页> 外文期刊>American Journal of Quantum Chemistry and Molecular Spectroscopy >Spectroscopy and Dipole Moment of the Molecule C_(13)H_(20)BeLi_2SeSi via Quantum Chemistry Using Ab initio, Hartree-Fock Method in the Base Set CC-pVTZ and 6-311G~(**) (3df, 3pd)
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Spectroscopy and Dipole Moment of the Molecule C_(13)H_(20)BeLi_2SeSi via Quantum Chemistry Using Ab initio, Hartree-Fock Method in the Base Set CC-pVTZ and 6-311G~(**) (3df, 3pd)

机译：在基本设置CC-pVTZ和6-311G〜（**）（3df，3pd）中使用从头算，Hartree-Fock方法通过量子化学通过量子化学分析的分子C_（13）H_（20）BeLi_2SeSi的光谱和偶极矩

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The work characterizes the electric dipole moment and the infrared spectrum of the molecule C_(13)H_(20)BeLi_2SeSi. Calculations obtained in the ab initio RHF (Restrict Hartree-Fock) method, on the set of basis used indicate that the simulated molecule C_(13)H_(20)BeLi_2SeSi features the structure polar-apolar-polar predominant. The set of basis used that have are CC-pVTZ and 6-311G~(**) (3df, 3pd). In the CC-pVTZ base set, the charge density in relation to 6-311G~(**) (3df, 3pd) is 50% lower. The length of the molecule C_(13)H_(20)BeLi_2SeSi is of 15.799A. The magnitude of the electric dipole moment |p →| total obtained was p = 4.9771 Debye and p = 4.7936 Debye, perpendicular to the main axis of the molecule, for sets basis CC-pVTZ and 6-311~(**) (3df, 3pd), respectively. The infrared spectra for absorbance and transmittance and their wavenumber (cm~(-1)) were obtained in the set of bases used. The infrared spectrum for Standard CC-pVTZ shows peaks in transmittance with Intensity (I), at wavenumber 1,125.44 cm~(-1), 1,940.70 cm~(-1), 2,094.82 cm~(-1), 2,178.43 cm~(-1), 2,613.99 cm~(-1) and transmittance 433.399 km/mol, 399.425 km/mol, 361.825 km/mol, 378.993 km/mol, 433.774 km/mol, respectively. While the infrared spectrum for Standard 6-311G~(**) (3df, 3pd), shows peaks in transmittance, at wavelengths 1,114.83 cm~(-1), 1,936.81 cm~(-1), 2,081.49 cm~(-1), 2,163.23 cm~(-1), 2,595.24 cm~(-1) and transmittance 434.556 km/mol, 394.430 km/mol, 345.287 km/mol, 375.381 km/mol, 409.232 km/mol, respectively. It presents "fingerprint" between the intervals (680 cm~(-1) and 1,500 cm~(-1)) and (3,250 cm~(-1) and 3,500 cm~(-1)). The dipole moments CC-pTZV are 3.69% bigger than 6-311G~(**) (3df, 3pd). As the bio-inorganic molecule C_(13)H_(20)BeLi_2SeSi is the basis for a new creation of a bio-membrane, later calculations that challenge the current concepts of biomembrane should advance to such a purpose.
机译：这项工作表征了分子C_（13）H_（20）BeLi_2SeSi的电偶极矩和红外光谱。从头算RHF（Restrict Hartree-Fock）方法获得的计算结果基于所使用的一组数据表明，模拟分子C_（13）H_（20）BeLi_2SeSi具有极性-非极性-极性为主的结构。使用的基准集是CC-pVTZ和6-311G〜（**）（3df，3pd）。在CC-pVTZ基本集中，相对于6-311G〜（**）（3df，3pd）的电荷密度要低50％。分子C_（13）H_（20）BeLi_2SeSi的长度为15.799A。电偶极矩的大小| p→|垂直于分子主轴的总获得量为p = 4.9771 Debye和p = 4.7936 Debye，分别基于CC-pVTZ和6-311〜（**）（3df，3pd）。在所使用的一组碱中获得了吸收和透射的红外光谱及其波数（cm〜（-1））。标准CC-pVTZ的红外光谱显示出强度（I）的透射率峰值，波数1,125.44 cm〜（-1），1,940.70 cm〜（-1），2,094.82 cm〜（-1），2,178.43 cm〜（-1） ），2,613.99 cm〜（-1）和透射率分别为433.399 km / mol，399.425 km / mol，361.825 km / mol，378.993 km / mol，433.774 km / mol。标准6-311G〜（**）（3df，3pd）的红外光谱在波长1,114.83 cm〜（-1），1,936.81 cm〜（-1），2,081.49 cm〜（-1）处显示出透射峰。分别为2,163.23 cm〜（-1），2,595.24 cm〜（-1）和透光率434.556 km / mol，394.430 km / mol，345.287 km / mol，375.381 km / mol，409.232 km / mol。它在间隔（680 cm〜（-1）和1,500 cm〜（-1））和（3,250 cm〜（-1）和3500 cm〜（-1））之间呈现“指纹”。偶极矩CC-pTZV比6-311G〜（**）（3df，3pd）大3.69％。由于生物无机分子C_（13）H_（20）BeLi_2SeSi是新创建生物膜的基础，因此对当前生物膜概念提出挑战的后来的计算应推进到这一目的。

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