Towards J/mol Accuracy for the Cohesive Energy of Solid Argon

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• 作者：Prof. Dr. Peter Schwerdtfeger ; Dr. Ralf Tonner ; Dr. Gloria E. Moyano and Dr. Elke Pahl
• 刊名：Angewandte Chemie International Edition
• 出版年：2016
• 出版时间：September 26, 2016
• 年：2016
• 卷：55
• 期：40
• 页码：12200-12205
• 全文大小：783K
• ISSN：1521-3773

文摘

The cohesive energies of argon in its cubic and hexagonal closed packed structures are computed with an unprecedented accuracy of about 5 J mol⁻¹ (corresponding to 0.05 % of the total cohesive energy). The same relative accuracy with respect to experimental data is also found for the face-centered cubic lattice constant deviating by ca. 0.003 Å. This level of accuracy was enabled by using high-level theoretical, wave-function-based methods within a many-body decomposition of the interaction energy. Static contributions of two-, three-, and four-body fragments of the crystal are all individually converged to sub-J mol⁻¹ accuracy and complemented by harmonic and anharmonic vibrational corrections. Computational chemistry is thus achieving or even surpassing experimental accuracy for the solid-state rare gases.