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Theoretical insight into electronic spectra of carbon chain carbenes H2C n (n = 3−10)
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10.1063/1.4806186
/content/aip/journal/jcp/138/20/10.1063/1.4806186
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4806186

Figures

Image of FIG. 1.
FIG. 1.

B3LYP, CAM-B3LYP, and CCSD(T) optimized bond lengths (in Å) of ground-state carbene series HC ( = 3−10).

Image of FIG. 2.
FIG. 2.

Contour plots of the highest occupied molecular orbital (HOMO) for HC and HC with the B3LYP optimized geometries.

Image of FIG. 3.
FIG. 3.

C−H bond lengths (Å) and C−C bond lengths (Å) closest to the HC= terminal of the carbene series HC ( = 3−10) versus the number of carbon atoms.

Image of FIG. 4.
FIG. 4.

The B3LYP/cc-pVTZ highest frequencies (cm) corresponding to (a) symmetrical and (b) asymmetrical stretching modes of C−H bond for the carbene series HC ( = 3−10) versus the number of carbon atoms.

Image of FIG. 5.
FIG. 5.

Energy differences (Δ , Hartree) (a) and incremental binding energies (Δ , Hartree) (b) of the carbene series HC ( = 3−10) versus the number of carbon atoms.

Image of FIG. 6.
FIG. 6.

CASSCF optimized bond lengths (in Å) of XA and BB states for carbene series HC ( = 3−10).

Image of FIG. 7.
FIG. 7.

Bond lengths (in Å) of all the C−C bonds for XA and BB states along (a) HC and (b) HC by CASSCF/6-31G(d) level. “i” is numbered from one to the other beginning with the HC= terminal.

Image of FIG. 8.
FIG. 8.

Contour plots of the molecular orbitals involved in the transition BB ← XA for HC and HC with the B3LYP optimized geometries.

Image of FIG. 9.
FIG. 9.

Relative energies of six electronic sates in (a) HC ( = 1−4) and (b) HC ( = 2−5).

Image of FIG. 10.
FIG. 10.

Nonlinear size dependence of the vertical excitation energies of transitions (a) BB ← XA and (b) AA ← XA for carbene series HC ( = 3−10).

Tables

Generic image for table
Table I.

The CASSCF active spaces of HC ( = 3−10) in the CASPT2 calculations.

Generic image for table
Table II.

The calculated rotational constants (, GHz) and dipole moments (, D) of HC ( = 3–10) at B3LYP/cc-pVTZ level.

Generic image for table
Table III.

The vertical excitation energies (Δ, eV) and oscillator strengths () for HC ( = 1–4).

Generic image for table
Table IV.

The vertical excitation energies (Δ, eV) and oscillator strengths () for HC ( = 2–5).

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/content/aip/journal/jcp/138/20/10.1063/1.4806186
2013-05-23
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical insight into electronic spectra of carbon chain carbenes H2Cn (n = 3−10)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4806186
10.1063/1.4806186
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