Benchmark calculations on the adiabatic ionization potentials of M-NH(3) (M=Na,Al,Ga,In,Cu,Ag)

The Journal of Chemical Physics
Shenggang LiDavid A Dixon

Abstract

The ground states of the M-NH(3) (M=Na,Al,Ga,In,Cu,Ag) complexes and their cations have been studied with density functional theory and coupled cluster [CCSD(T)] methods. The adiabatic ionization potentials (AIPs) of these complexes are calculated, and these are compared to results from high-resolution zero-electron kinetic energy photoelectron spectroscopy. By extrapolating the CCSD(T) energies to the complete basis set (CBS) limit and including the core-valence, scalar relativistic, spin-orbit, and zero-point corrections, the CCSD(T) method is shown to be able to predict the AIPs of these complexes to better than 6 meV or 0.15 kcal/mol. 27 exchange-correlation functionals, including one in the local density approximation, 13 in the generalized gradient approximation (GGA), and 13 with hybrid GGAs, were benchmarked in the calculations of the AIPs. The B1B95, mPW1PW91, B98, B97-1, PBE1PBE, O3LYP, TPSSh, and HCTH93 functionals give an average error of 0.1 eV for all the complexes studied, with the B98 functional alone yielding a maximum error of 0.1 eV. In addition, the calculated metal-ammonia harmonic stretching frequencies with the CCSD(T) method are in excellent agreement with their experimental values, whereas the B3LYP met...Continue Reading

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Oct 26, 2007·The Journal of Physical Chemistry. a·Shenggang Li, David A Dixon
Mar 21, 2008·The Journal of Physical Chemistry. a·Daniel J GrantKarl O Christe

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Citations

Aug 21, 2009·The Journal of Physical Chemistry. a·Michael N WeaverKenneth M Merz
Feb 5, 2010·The Journal of Physical Chemistry. a·Shenggang Li, David A Dixon
Jun 13, 2009·The Journal of Physical Chemistry. a·Shenggang LiKirk A Peterson

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NWCHEM
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