Structure, Force Fields, and Vibrational Spectra of Molybdenum and Tungsten Hexafluoride Molecules: An Ab Initio Study with the Use of Relativistic Effective Core Potentials

Sliznev V.V.; Solomonik V.G.

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Structure, Force Fields, and Vibrational Spectra of Molybdenum and Tungsten Hexafluoride Molecules: An Ab Initio Study with the Use of Relativistic Effective Core Potentials

机译：钼和六氟化钨分子的结构，力场和振动谱：使用相对论有效核心势的从头算研究

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Equilibrium (R_e) and effective (R_g) interatomic distances, force constants, vibrational frequencies, IR intensities, Coriolis constants, and mean vibrational amplitudes of MoF_6 and WF_6 octahedral molecules are studied in terms of the ab initio relativistic pseudopotential Hartree-Fock method and M#phi#ller-Plesset second-order perturbation scheme using extended basis sets augmented with d and f polarization wave functions. The results of calculations are compared with available experimental and calculated data on the structure and spectra of these molecules.

机译：根据从头算相对论伪势Hartree-Fock方法和M研究了MoF_6和WF_6八面体分子的平衡（R_e）和有效（R_g）原子间距离，力常数，振动频率，IR强度，科里奥利常数和平均振动幅度使用扩展了d和f极化波函数的扩展基集的＃phi＃ller-Plesset二阶摄动方案。将计算结果与有关这些分子的结构和光谱的可用实验和计算数据进行比较。

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《Russian Journal of Inorganic Chemistry》 |2000年第7期|共3页
作者
Sliznev V.V.; Solomonik V.G.;
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正文语种 eng
中图分类无机化学;
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1. Structure, Force Fields, and Vibrational Spectra of Molybdenum and Tungsten Hexafluoride Molecules: An Ab Initio Study with the Use of Relativistic Effective Core Potentials [J] . Sliznev V.V., Solomonik V.G. Russian Journal of Inorganic Chemistry . 2000,第7期

机译：钼和六氟化钨分子的结构，力场和振动谱：使用相对论有效核心势的从头算研究
2. STRUCTURES AND VIBRATIONAL FREQUENCIES OF VANADIUM (V) OLIGOMERS - AN AB INITIO STUDY USING EFFECTIVE CORE POTENTIALS [J] . Ribeiroclaro PJA., Teixeiradias JC., Amado AM. Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 1996,第10期

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Structure, Force Fields, and Vibrational Spectra of Molybdenum and Tungsten Hexafluoride Molecules: An Ab Initio Study with the Use of Relativistic Effective Core Potentials

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