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Conformational and energetic properties of the ammonia dimer—comparison of post‐Hartree—Fock and density functional methods
Author(s) -
Kieninger Martina,
Suhai Sándor
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199610)17:13<1508::aid-jcc2>3.0.co;2-w
Subject(s) - counterpoise , dimer , hamiltonian (control theory) , chemistry , density functional theory , computational chemistry , basis set , superposition principle , intermolecular force , molecule , physics , quantum mechanics , mathematics , mathematical optimization , organic chemistry
The equilibrium structure of the ammonia dimer has been investigated with density functional and MP2 calculations. We used Slater‐ and Becke‐exchange functionals combined with correlation functionals as recommended by Vosko‐Wilk‐Nusair, by Perdew, and by Lee‐Yang‐Parr, respectively. The potential energy surfaces was investigated. The asymmetric cyclic “microwave” structure could be identified as a minimum. Optimization of the intermolecular parameters showed that this structure has nearly the same energy as the centrosymmetric cyclic structure. Full optimization transformed the asymmetric cyclic structure into the linear structure. The interaction energies in the dimer were corrected for the basis set superposition error using the Boys‐Bernardi counterpoise method and the a priori chemical Hamiltonian approach, respectively. © 1996 by John Wiley & Sons, Inc.