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对于具有多个相对论原子的分子,通过非对称表示方法的有效相对论合方法

Nicole Weike1, Wolfgang Eisfeld1

  • 1Theoretische Chemie, Universität Bielefeld, Postfach 100131, D-33501 Bielefeld, Germany.

The Journal of chemical physics
|February 11, 2024
PubMed
概括

通过非对称表示 (ERCAR) 的有效相对论合方法现在处理多个相对论原子,准确计算等复杂分子的自旋轨道合效应. 这种方法为先进的化学模拟产生可靠的潜在能量表面.

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