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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >The infrared fundamental intensities and polar tensor of CH3NC
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The infrared fundamental intensities and polar tensor of CH3NC

机译：CH3NC的红外基波强度和极性张量

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The molecular force field and polar tensor of methyl isocyanide have been determined from its gas phase vibrational frequencies and infrared intensities. Quantum chemical results from MP2(FC), B3LYP and quadratic configuration interaction calculation including single and double substitutions procedures using a 6-311 + +G(3d,3p) basis set have been used to determine the signs of the dipole moment derivatives with respect to the normal coordinates as well as estimate individual fundamental intensities of the overlapped upsilon(1)-upsilon(5) and upsilon(3)-upsilon(6) band systems. Principal component graphical representations of the A, and E symmetry polar tensor elements were useful in determining preferred sets of tensor elements. The mean dipole moment derivative (GAPT charge) of the methyl carbon in CH3NC, 0.347 e, is between the corresponding values in CH3CN, 0.110 e, and CH3F, 0.541 e. The mean dipole moment derivatives obtained here indicate the correct Is methyl carbon ionization energy as 293.35 eV which is 0.98 eV higher than the corresponding ionization energy of the terminal atom. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 20]
机译：甲基异氰化物的分子力场和极性张量已从其气相振动频率和红外强度确定。来自MP2（FC），B3LYP和二次构型相互作用计算的量子化学结果（包括使用6-311 + + G（3d，3p）基组的单次和两次取代过程）已用于确定偶极矩导数相对于到法线坐标，并估计重叠的upsilon（1）-upsilon（5）和upsilon（3）-upsilon（6）波段系统的单个基本强度。 A和E对称极坐标张量元素的主成分图形表示可用于确定张量元素的首选集合。 CH3NC中甲基碳的平均偶极矩导数（GAPT电荷）为0.347 e，介于CH3CN中的相应值0.110 e和CH3F中的相应值0.541 e之间。此处获得的平均偶极矩导数表示正确的Is甲基碳电离能为293.35 eV，比末端原子的相应电离能高0.98 eV。 （C）2002 Elsevier Science B.V.保留所有权利。 [参考：20]

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