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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic Structure and Thermodynamic Properties of the Molecule GeC from All-Electron ab Initio Calculations and Knudsen Knudsen Effusion Mass Spectrometric Measurements
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Electronic Structure and Thermodynamic Properties of the Molecule GeC from All-Electron ab Initio Calculations and Knudsen Knudsen Effusion Mass Spectrometric Measurements

机译：全电子从头算和Knudsen Knudsen扩散质谱法测量分子GeC的电子结构和热力学性质

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摘要

All-electron ab initio multiconfiguration self-consistent-field (CASSCF) and multireference configuration interaction (MRCI) calculations have been carried out to determined the low-lying states of the molecule GeC. The electronic ground state is predicted to be ~3∏. Based on the results of the MRCI calculations, the equilibrium distance for the ~3∏ ground state has been computed as 1.842 A and the vibrational frequency as 827 cm~(-1). The ground state is separated from the excited states ~3∑~-, ~1∑~+, ~1∏, and ~1Δ by 3552, 5768, 7322, and 8303 cm~(-1), respectively. The chemical bond in the ~3∏ electronic ground state has double-bond character. It is polar with charge transfer from Ge to C giving rise to a dipole moment of 1.68 D at 1.84 A. Thermal functions as derived from the theoretical molecular parameters were used in the calculation of the thermodynamic properties of the GeC molecule from new mass spectrometric equilibrium data. Also, the literature value for the dissociation energy of GeC has been reevaluated. The recommended dissociation energy D °_0(GeC), and enthalpy of formation, Δ_fH °_(298.15)(GeC), in kJ mol~(-1) are 455.7 ± 11 and 630.4 ± 11, respectively.
机译：已经进行了全电子从头算起的多构型自洽场（CASSCF）和多参考构型相互作用（MRCI）计算以确定分子GeC的低态。预计电子基态为〜3∏。根据MRCI计算的结果，〜3∏基态的平衡距离已计算为1.842 A，振动频率为827 cm〜（-1）。基态与激发态〜3∑〜-，〜1∑〜+，〜1∏和〜1Δ分别隔开3552、5768、7322和8303 cm〜（-1）。 〜3∏电子基态的化学键具有双键特征。它是极性的，具有从Ge到C的电荷转移，在1.84 A时产生1.68 D的偶极矩。从理论分子参数得出的热函用于根据新的质谱平衡计算GeC分子的热力学性质。数据。此外，GeC的离解能的文献价值也被重新评估。推荐的离解能D°_0（GeC）和形成焓Δ_fH°_（298.15）（GeC），以kJ mol〜（-1）为单位分别为455.7±11和630.4±11。

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