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The electronic structure and stability of the H−3 anion

✍ Scribed by H.H. Michels; J.A. Montgomery Jr.

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
457 KB
Volume
139
Category
Article
ISSN
0009-2614

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✦ Synopsis

A systematic study of the electronic structure of the H;-anion has been carried out using both perturbation theory and contiguration interaction. Counterpoise corrections are used to estimate the basis set superposition error in the computed dissociation energy. We find that H, is not thermodynamically stable relative to H-+Hr upon consideration of the vibrational zero-point contribution to the dissociation energy. Isotopic analysis predicts weak stability, however, for D, and Dz-H-.

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