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Electronic structure of the [MgO3]+ cation
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10.1063/1.3674164
/content/aip/journal/jcp/136/2/10.1063/1.3674164
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/2/10.1063/1.3674164

Figures

Image of FIG. 1.
FIG. 1.

Denomination of the three isomers of MgO3 + and definition of their internal coordinates given in Table II.

Image of FIG. 2.
FIG. 2.

SCF electronic density difference (Δρ = ρMgO3 – ρMgO3+) for the equilibrium geometry of the c-MgO3 +, l2-MgO3 +, and l1-MgO3 + isomers, respectively, blue lines correspond to Δρ > 0 and red lines for Δρ < 0. The step between the contours is 0.02 e/bohrs.3

Image of FIG. 3.
FIG. 3.

MRCI potential energy curves of the lowest electronic states of [MgO3]+, when the Mg+ atom is colliding with O3 for bent structures. The energies are given with respect to the global minimum c-MgO3 +(B1).

Image of FIG. 4.
FIG. 4.

Energetic diagram of the lowest dissociation limits of the MgO3 + cation. The energies are given with respect to the global minimum c-MgO3 +(B1).

Image of FIG. 5.
FIG. 5.

MRCI minimal energy path along the lowest doublet and quartet potential energy surfaces. The energies are given with respect to the global minimum c-MgO3 +(B1). All coordinates were relaxed.

Image of FIG. 6.
FIG. 6.

Energy diagram of the MgO3 + isomers, intermediates, transition states, and dissociation channels involved in the O3 + Mg+ reaction. The reference energy corresponds to the c-MgO3 + equilibrium energy.

Tables

Generic image for table
Table I.

Electronic energies (Eh, a.u.), structural, and spectroscopic parameters of O3, O2, MgO+, and MgO2 + (distances in Å, angles in degrees, fundamental frequencies in cm−1, rotational constants at equilibrium in MHz, and dipole moment in Debyes).a

Generic image for table
Table II.

Electronic energies (Eh, a.u.), structural, and spectroscopic parameters of the MgO3 + isomers (distances in Å; angles in degrees; and fundamental frequencies (ωi) in cm−1)). θ refers to the out-of-plane torsion angle.

Generic image for table
Table III.

RCCSD(T)/aug-cc-pVQZ rotational constants at equilibrium (in MHz) and RCCSD(T)/ aug-cc-pVTZ dipole moment (μ in Debye) of the stable isomers of MgO3 +.

Generic image for table
Table IV.

Electronic energies (Eh, a.u.), structural, and spectroscopic parameters of the MgO3 + transition states (distances in Å, angles in degrees, fundamental frequencies in cm−1, rotational constants in MHz, and dipole moment in Debyes). Relative energies (Er, eV) are given with respect to c-MgO3 +(B1) energy at equilibrium.

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/content/aip/journal/jcp/136/2/10.1063/1.3674164
2012-01-11
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure of the [MgO3]+ cation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/2/10.1063/1.3674164
10.1063/1.3674164
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