期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3069296
关键词
bonds (chemical); coupled cluster calculations; HF calculations; potential energy surfaces; SCF calculations; VB calculations
For a given number of electrons, total spin, and matching spin z-component, we construct a set that spans the many-electron spin subspace associated with these spin values. Each vector in the set is tensorially related to spin-pure vectors of six electrons or less. We show that in the limit of separated atoms coupled to any allowed overall spin, the corresponding spin vector has a simple form relative to the introduced sets. From this, we set up a model that is computationally simple, spin pure, size consistent, and able to properly treat molecules as they dissociate into atoms or fragments.
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