✍ Scribed by Viktor N. Staroverov; Ernest R. Davidson
No coin nor oath required. For personal study only.
Properties and potential applications of novel electron distributions, Ž . such as the charge densities associated with singlet and triplet electron pairs, r and 0 Ž . r , and the distributions of ''effectively unpaired'' spin-up and spin-down electrons, 1 Ž .
Ž . ⌬ r and ⌬ r , are discussed. Given the total spin S in an N-electron system described
Ž . with a wave function which is a spin eigenfunction, r and r can be expressed as 0 1 linear combinations of the charge and spin densities and are independent of the spin projection quantum number M. The proposed definition of the density of effectively unpaired electrons approaches the concept of electron pairing in a more general fashion Ž . Ž . Ž . than the traditional spin density. Distributions ⌬ r , ⌬ r , and their sum ⌬ r are ␣ 
particularly suitable for open-shell singlet states and diradicals and can be used to describe the variation of the radicaloid character of a molecule along a reaction path. The discussion is illustrated by calculations on selected singlet and triplet states of the Ž .
📜 SIMILAR VOLUMES
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