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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structures and Heats of Formation of Simple Alkali Metal Compounds: Hydrides, Chlorides, Fluorides, Hydroxides, and Oxides for Li, Na, and K
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Structures and Heats of Formation of Simple Alkali Metal Compounds: Hydrides, Chlorides, Fluorides, Hydroxides, and Oxides for Li, Na, and K

机译：简单的碱金属化合物的结构和形成热：Li，Na和K的氢化物，氯化物，氟化物，氢氧化物和氧化物

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摘要

Geometry parameters, frequencies, heats of formation, and bond dissociation energies are predicted for simple alkali metal compounds (hydrides, chlorides, fluorides, hydroxides and oxides) of Li, Na, and K from coupled cluster theory [CCSD(T)] calculations including core-valence correlation with the aug-cc-pwCVnZ basis set (n ) D, T, Q, and 5). To accurately calculate the heats of formation, the following additional correction were included: scalar relativistic effects, atomic spin-orbit effects, and vibrational zero-point energies. For calibration purposes, the properties of some of the lithium compounds were predicted with iterative triple and quadruple excitations via CCSDT and CCSDTQ. The calculated geometry parameters, frequencies, heats of formation, and bond dissociation energies were compared with all available experimental measurements and are in excellent agreement with high-quality experimental data. High-level calculations are required to correctly predict that K2O is linear and that the ground state of KO is 2Σ+, not 2Π, as in LiO and NaO. This reliable and consistent set of calculated thermodynamic data is appropriate for use in combustion and atmospheric simulations.
机译：通过耦合簇理论[CCSD（T）]计算，可以预测Li，Na和K的简单碱金属化合物（氢化物，氯化物，氟化物，氢氧化物和氧化物）的几何参数，频率，形成热和键解离能核心价与aug-cc-pwCVnZ基集（n，D，T，Q和5）的相关性。为了精确地计算地层的热量，还包括以下附加校正：标量相对论效应，原子自旋轨道效应和振动零点能量。出于校准目的，通过CCSDT和CCSDTQ的三重和四重迭代激发来预测某些锂化合物的性能。将计算出的几何参数，频率，形成热和键离解能与所有可用的实验测量结果进行比较，并且与高质量的实验数据高度吻合。需要进行高级计算才能正确地预测K2O是线性的，并且KO的基态是2Σ+，而不是2Li，如LiO和NaO。这种可靠且一致的计算热力学数据集适用于燃烧和大气模拟。

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