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Ab initio calculations at the post Hartree–Fock level were performed on complexes of acetylene with hydrogen, nitrogen, and argon. Total energies, optimum geometries, and binding energies were calculated, using the 6-311G** and the 6-31+G(2df,2pd) basis sets. Calculations showed the complexes to be more stable than the separate entities, with the exception of the acetylene–hydrogen complex. 相似文献
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C. P. Brock K. Niedenzu E. Hanecker H. Nth 《Acta Crystallographica. Section C, Structural Chemistry》1985,41(10):1458-1463
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