Table 1 Electronic states of D2O2+.

From: Filming enhanced ionization in an ultrafast triatomic slingshot

ΔE (eV)

C2v Symmetry

Cs Symmetry

Orbital configuration

2/3-Body branching ratio (%)

Rapid slingshot

40.3

 3B1

 3A″

(3a1)−1(1b1)−1

93.0/7.0

Yes

41.4

1 1A1

1  1A\({}^{{\prime} }\)

(1b1)−2

99.4/0.6

No

42.8

 1B1

1  1A″

(3a1)−1(1b1)−1

87.7/12.3

Yes

44.3

 3A2

2  3A″

(1b2)−1(1b1)−1

0.0/100.0

No

46.0

 1A2

2  1A″

(1b2)−1(1b1)−1

0.0/100.0

No

46.0

2 1A1

2  1A\({}^{{\prime} }\)

(3a1)−2

26.3/73.7

Yes

46.3

 3B2

1  3A\({}^{{\prime} }\)

(1b2)−1(3a1)−1

0.0/100.0

No

48.4

 1B2

3  1A\({}^{{\prime} }\)

(1b2)−1(3a1)−1

0.0/100.0

No

53.6

3 1A1

3  1A″

(1b2)−2

0.0/100.0

No

  1. A tabulated list of all nine states of D2O2+ that correspond to the removal of two electrons from any combination of the valence orbitals: (1b2)2(3a1)2(1b1)2 as labeled by C2v symmetry. For each state, the energy, symmetry, orbital configuration, 2/3-body branching ratio, and existence of rapid slingshot trajectories are listed. Here, the energy is written in terms of ΔE, the energy difference between the neutral ground state of D2O at the equilibrium geometry and the Franck-Condon point of a given state. These energies come directly from the potential energy surfaces calculated by Gervais et al.69 and Streeter et al.70. The 2/3-body branching ratios were found via simulation after propagating 2048 classical trajectories on each surface. “Rapid slingshot” refers to the whether or not each state permits a 3-body dissociation trajectory that inverts the zm axis of the molecule within 20 fs.
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