Determination of Local Spins by Means of a Spin-Free Treatment

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• 作者：Diego R. Alcoba ; Alicia Torre ; Luis Lain ; Roberto C. Bochicchio
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2011
• 出版时间：November 8, 2011
• 年：2011
• 卷：7
• 期：11
• 页码：3560-3566
• 全文大小：774K
• 年卷期：v.7,no.11(November 8, 2011)
• ISSN：1549-9626

文摘

This work describes a Mulliken-type partitioning of the expectation value of the spin-squared operator <艤²> corresponding to an N-electron system. Our algorithms, which are based on a spin-free formulation, predict appropriate spins for the molecular fragments (at equilibrium geometries and at dissociation limits) and can be applied to any spin symmetry. Numerical determinations performed in selected closed- and open-shell systems at correlated level are reported. A comparison between these results and their counterpart ones arising from other alternative approaches is analyzed in detail.