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STRUCTURES OF SOME HYDROGEN-BONDED MOLECULAR CLUSTERS FROM AB-INITIO HARD-SPHERES ELECTROSTATICS

Itai Panas (Institutionen för oorganisk miljökemi)
CHEMICAL PHYSICS LETTERS (0009-2614 ). Vol. 216 (1993), 1-2, p. 173-179 .
[Artikel, refereegranskad vetenskaplig]

An intermolecular geometry optimization technique is outlined. The approach is based on the evaluation of an analytical Hessian for interacting multipole expanded molecular charge distributions. This technique is applied to structures of (HF)2-4, (H2O)2 and (HCN)2-4. Monomer charge distributions are obtained from SCF calculations and binding energies are estimated by employing the virial theorem.



Denna post skapades 2010-09-16. Senast ändrad 2010-09-16.
CPL Pubid: 126469

 

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Institutioner (Chalmers)

Institutionen för oorganisk miljökemi (1900-2004)

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Koordinationskemi
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