A test of density functional theory for
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Thomas A. Holme; Thanh N. Truong
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Article
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1993
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Elsevier Science
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English
⚖ 423 KB
Density functional calculations are carried out for the HsB-NH3 system and compared with experimental and ab initio theoretical data. Calculations that use non-local exchange-correlation potentials are capable of providing excellent geometries, dative bond energies and dipole moments, as well as ade