Computational tests of quantum chemical models for structures, vibrational frequencies, and heats of formation of molecules with phosphorus and sulfur atoms

Hahn D.K.; Raghuveer K.S.; Ortiz J.V.

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Computational tests of quantum chemical models for structures, vibrational frequencies, and heats of formation of molecules with phosphorus and sulfur atoms

机译：对具有磷和硫原子的分子的结构，振动频率和形成热的量子化学模型的计算测试

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The Gaussian-n, complete basis set, and Weizmann-1 quantum chemical models for heats of formation are applied to a set of molecules with relevance to the combustion or pyrolysis of chemical warfare materials. Most of these models generate standard deviations from experiment that are less than 2 kcal/mol. The structures and vibrational frequencies that are generated in the course of these calculations are in good agreement with experimental data. Detailed comparisons with respect to structural types indicate that the present computational models are likely to generate useful data for complex models of combustion and pyrolysis of chemical warfare materials.

机译：高斯n完全基集和Weizmann-1形成热的量子化学模型被应用于与化学战材料的燃烧或热解有关的一组分子。这些模型大多数都产生小于2 kcal / mol的实验标准偏差。在这些计算过程中产生的结构和振动频率与实验数据非常吻合。关于结构类型的详细比较表明，当前的计算模型可能会为化学战材料的燃烧和热解的复杂模型生成有用的数据。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第31期|共14页
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Hahn D.K.; Raghuveer K.S.; Ortiz J.V.;
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1. Computational tests of quantum chemical models for structures, vibrational frequencies, and heats of formation of molecules with phosphorus and sulfur atoms [J] . Hahn D.K., Raghuveer K.S., Ortiz J.V. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第31期

机译：对具有磷和硫原子的分子的结构，振动频率和形成热的量子化学模型的计算测试
2. Computational Tests of Quantum Chemical Models for Excited and Ionized States of Molecules with Phosphorus and Sulfur Atoms [J] . David K. Hahn, Krishans RaghuVeer, J. V. Ortiz The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第19期

机译：具有磷和硫原子的分子的激发态和电离态的量子化学模型的计算测试
3. Computational Tests of Quantum Chemical Models for Excited and Ionized States of Molecules with Phosphorus and Sulfur Atoms [J] . David K. Hahn, Krishans RaghuVeer, J. V. Ortiz The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第19期

机译：具有磷和硫原子的分子的激发态和电离态的量子化学模型的计算测试
4. Rate of vibrational deactivation of Cl2 molecules by chemically active Cl atoms in gas flow media [C] . Vadim V. Naumov, Institute of Semiconductor Physics, Kiev, Gas Flow and Chemical Lasers: Tenth International Symposium . 1995

机译：气流介质中化学活性Cl原子对Cl2分子的振动失活速率
5. Mixed Quantum/Classical Theory (MQCT) for Rotationally and Vibrationally Inelastic Scattering and Its Application to the Molecules of Astrochemical Importance [D] . Semenov, Alexander 2017

机译：旋转和振动非弹性散射的混合量子/经典理论（MQCT）及其在天化学重要性分子中的应用
6. Chemical Theory and Computation Special Feature: Quantum corrections in vibrational and electronic condensed phase spectroscopy: Line shapes and echoes [O] . C. P. Lawrence, J. L. Skinner 2005

机译：化学理论与计算专题：振动和电子凝聚相光谱中的量子校正：线形和回波
7. Vibration spectra of hydrocarbon molecules I. Frequencies due to deformation vibrations of hydrogen atoms attached to a double bond [O] . 1949

机译：烃分子I的振动光谱I.由于氢原子的变形振动而连接到双键的频率

Computational tests of quantum chemical models for structures, vibrational frequencies, and heats of formation of molecules with phosphorus and sulfur atoms

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