Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects
作者： Lan Cheng , Jürgen Gauss , John F. Stanton
DOI: 10.1063/1.4922112
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摘要: A systematic relativistic coupled-cluster study is reported on the harmonic vibrational frequencies of the O h , C 3v , and C 2v conformers of XeF 6 , with scalar-relativistic effects …
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