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Benchmark calculations on the adiabatic ionization potentials of
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10.1063/1.2834923
/content/aip/journal/jcp/128/15/10.1063/1.2834923
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/15/10.1063/1.2834923

Figures

Image of FIG. 1.
FIG. 1.

Franck–Condon simulations of the ZEKE spectra for at the CCSD(T)/awCVTZ and B3LYP/aVDZ levels: (a) , ; (b) , ; and (c) , . The energy displayed is relative to the transition energy of the 0-0 band. The experimental full width at half maximum are for , and for and Ag. The vibrational temperatures are for and Cu, and for .

Tables

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Table I.

Metal-ammonia bond lengths (Å) and bond angles (deg) optimized at the B3LYP/aVDZ, CCSD(T)/awCVDZ, and CCSD(T)/awCVTZ levels for the ground states of the (, Al, Ga, In, Cu, Ag) complexes.

Generic image for table
Table II.

Metal-ammonia stretching frequencies calculated at the B3LYP/aVDZ and CCSD(T)/awCVTZ levels for the ground state of the (, Al, Ga, In, Cu, Ag) complexes and compared to the experimental values.

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Table III.

Adiabatic ionization potentials (eV) calculated at the CCSD(T)/awCVnZ levels for the ground states of the (, Ga, In, Cu, Ag) complexes and compared to the experimental values.

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Table IV.

Absolute errors in adiabatic ionization potentials (eV) calculated with the various DFT exchange-correlation functionals for the ground states of the (, Al, Ga, In, Cu, Ag) complexes.

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Table V.

Metal-ammonia binding energies at 0 and [ and (kcal/mol)] calculated at the CCSD(T) level for the ground states of the (, Al, Ga, In, Cu, Ag) complexes and compared to the experimental values.

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/content/aip/journal/jcp/128/15/10.1063/1.2834923
2008-04-15
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Benchmark calculations on the adiabatic ionization potentials of M–NH3(M=Na,Al,Ga,In,Cu,Ag)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/15/10.1063/1.2834923
10.1063/1.2834923
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