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Electronic absorptions of the benzylium cation
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10.1063/1.4767402
/content/aip/journal/jcp/137/20/10.1063/1.4767402
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/20/10.1063/1.4767402

Figures

Image of FIG. 1.
FIG. 1.

Isomers of C7H7 +: benzylium (Bz+, left) and tropylium (Tr+, right).

Image of FIG. 2.
FIG. 2.

Structures for Bz+-Ar and Bz+-Ar2, giving the Ar binding energy (D 0) and distance above the Bz+ plane (R e ). In both cases, the Ar atom(s) sit 3.46 Å from the C atom attached to the methylidene group.

Image of FIG. 3.
FIG. 3.

Electronic spectrum of Bz+-Ar, recorded by monitoring the Bz+ photofragment.

Image of FIG. 4.
FIG. 4.

Molecular orbitals involved in the S1←S0 transition of Bz+ (top), and calculated S0 and S1 equilibrium geometries (bottom).

Image of FIG. 5.
FIG. 5.

The S1←S0 band system of Bz+: experimental spectrum (top) and simulated spectrum based on TD-DFT calculations (bottom).

Image of FIG. 6.
FIG. 6.

Franck-Condon active vibrational modes for the S1←S0 transition of Bz+. Vibrational frequencies are S1 values.

Tables

Generic image for table
Table I.

Excited state properties of Bz+, including experimental transition energies, calculated vertical/adiabatic transition energies, and oscillator strengths (f).

Generic image for table
Table II.

Wavenumbers (vacuum) and assignments for vibronic transitions of Bz+-Ar and Bz+ in a neon matrix (from Ref. 20 ). Uncertainties in measured band Bz+-Ar positions are ±15 cm−1.

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/content/aip/journal/jcp/137/20/10.1063/1.4767402
2012-11-27
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic absorptions of the benzylium cation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/20/10.1063/1.4767402
10.1063/1.4767402
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