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A comparison of Hartree-Fock, MP2, and DFT results for the HCN dimer and crystal
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
1996 (English)In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 60, no 3, 767-777 p.Article in journal (Refereed) Published
Abstract [en]

A number of hydrogen-bond related quantities-geometries, interaction energies, dipole moments, dipole moment derivatives, and harmonic vibrational frequencies-were calculated at the Hartree-Fock, MP2, and different DFT levels for the HCN dimer and the pe

Place, publisher, year, edition, pages
1996. Vol. 60, no 3, 767-777 p.
Keyword [en]
DENSITY-FUNCTIONAL-THEORY; HYDROGEN-CYANIDE; MOLECULES; SYSTEMS; ENERGY
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-69469DOI: 10.1002/(SICI)1097-461X(1996)60OAI: oai:DiVA.org:uu-69469DiVA: diva2:97380
Note

Addresses: K. Hermansson, UNIV UPPSALA, Dept. of Materials Chemistry, BOX 538, S-75121 UPPSALA, SWEDEN.

Available from: 2006-12-21 Created: 2006-12-21 Last updated: 2014-07-25

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