1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The C3-bending vibrational levels of the C3–Kr and C3–Xe van der Waals complexes studied by their electronic transitions and by ab initio calculations
Rent:
Rent this article for
USD
10.1063/1.3506635
/content/aip/journal/jcp/134/7/10.1063/1.3506635
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/7/10.1063/1.3506635

Figures

Image of FIG. 1.
FIG. 1.

The fluorescence excitation spectra of the C3–Kr complex recorded near the (0,0), 22 − 0, 22 + 0, 24 − 0, and 11 1 bands of the Comet system of C3 under supersonic beam conditions. The spectral features marked with arrows were assigned to the Kr complex. The R(0) lines of the C3 bands in each panel have been lined up vertically. The low-frequency side of the excitation spectrum recorded near the (0,0) band was shifted upwards and its intensity was enhanced by a factor of 5 to show that no Kr complex was observed.

Image of FIG. 2.
FIG. 2.

The fluorescence excitation spectra of the C3–Xe complex recorded near the 22 − 0, 22 + 0, and 24 − 0 bands of the Comet system of C3 under supersonic beam conditions. Spectral features marked with arrows were assigned to the Xe complex.

Image of FIG. 3.
FIG. 3.

Top figure: Excitation spectrum of C3–Kr near the 22 − 0 band of free C3. Below are traces of the wavelength-resolved emission spectra obtained by exciting the blended R(0) and Q(2) lines of C3 and by exciting the Kr complex at the vdW bands labeled A–D, respectively.

Image of FIG. 4.
FIG. 4.

Top figure: Excitation spectrum of C3–Kr near the 24 − 0 band of free C3. Below are traces of the wavelength-resolved emission spectra obtained by exciting the blended R(0) and Q(2) lines of C3 and by exciting the Kr complex at the vdW bands labeled E–G, respectively.

Image of FIG. 5.
FIG. 5.

Top figure: Excitation spectrum of C3–Kr near the 11 0 band of free C3. Below are traces of the wavelength-resolved emission spectra obtained by exciting the blended R(0) and Q(2) lines of C3 and by exciting the Kr complex at the vdW bands labeled H–K, respectively.

Image of FIG. 6.
FIG. 6.

Top figure: excitation spectrum of the Xe complex near the 22 − 0 band of free C3. Below are traces of the wavelength  resolved emission spectra obtained by exciting the blended R(0) and Q(2) lines of C3 and by exciting the Xe complex at the vdW bands labeled A–C, respectively.

Image of FIG. 7.
FIG. 7.

Top trace: Excitation spectrum of C3Xe (bands D and E) and C3 (labeled R(0)+Q(2)) near the 22 + 0 band of free C3. Wavelength-resolved emission spectra shown in the lower traces were obtained by exciting C3 and the Xe complex at the labeled frequencies, respectively.

Image of FIG. 8.
FIG. 8.

The C3-bending levels of free C3, C3–Ar, C3–Kr, and C3–Xe.

Image of FIG. 9.
FIG. 9.

Contour plot of the CCSD(T) energies of the C3–Xe vdW complex versus the (x,y) coordinates of the Xe atom relative to the center-of-mass of bent C3 (at ρ = 112° and r(C–C) = 1.298 Å). The energies are expressed in units of cm−1 relative to the potential minimum of the complex. Contours with energies below 700 cm−1 are given for every 10 cm−1. Contours with energy above 700 cm−1 (shown only in the repulsive part) are given for every 100 cm−1.

Image of FIG. 10.
FIG. 10.

The CCSD(T) energy curves of the C3–Xe vdW complex versus the in-plane vdW bending angle, ϕ, for R = 3.6–5.4 Å at ρ = 112° and r(C–C) = 1.298 Å. R (vdW bond length from the Xe atom to the center-of-mass of C3) = 3.6 Å, —●——– 3.8 Å, ⋅ ⋅◯⋅ ⋅; 4.0 Å, ‐ ‐▼‐; 4.2 Å,–· · ‐▽–· ‐; 4.4 Å,‐ ‐ ▪ ‐; 4.6 Å, –·–□–; 4.8 Å,‐ ‐ ◆‐; 5.0 Å, —♦—–; 5.2 Å,· ·▲· ·; 5.4 Å,‐‐ △‐‐. Arrows indicate the minima corresponding to the L-isomer at 4.4, 4.6, and 4.8 Å.

Image of FIG. 11.
FIG. 11.

Contour plot of the calculated CCSD(T) energy of the C3–Xe complex versus out-of-plane C3-bending angle, θ, and in-plane vdW bending angle, ϕ, at ρ = 112° and fixed vdW bond length, R = 4.8Å. Contours are given for every 2 cm−1 from 626 to 676 cm−1; for energies above 680 cm−1, contours are shown for every 5 cm−1.

Tables

Generic image for table
Table I.

Largest red-shifts (cm−1) observed in the C3–Ar, C3–Kr, and C3–Xe van der Waals complexes from the R(0) lines of the free C3 transitions.

Generic image for table
Table II.

The energies and vibrational assignments of the lower levels observed from the emission of seventeen C3–Kr upper levels at 25 016.6,a 25 017.1, 25020.6,b 25031.8,c 25045.4,d 25507.9, 25511.1, 25513.0, 25420.6,e 25424.3,f 25446.6,g 25734.5,h 25736.1,i 25737.0, 25738.0,j 25749.7,k and 25768.4 cm−1.

Generic image for table
Table III.

The observed and calculated C3-bending vibrational levels of C3–Kr using the PHO model. All parameters and the standard deviation of the fit are in units of cm−1.

Generic image for table
Table IV.

The energies and vibrational assignments of the lower levels observed from the emission from seven C3–Xe upper levels at 25 004.7,a 25 015,b 25 026.6,c 25 406.6, 25 430.9, 25 494.1,d and 25 516.7ecm−1.

Loading

Article metrics loading...

/content/aip/journal/jcp/134/7/10.1063/1.3506635
2011-02-18
2014-04-25
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The C3-bending vibrational levels of the C3–Kr and C3–Xe van der Waals complexes studied by their Ã−X̃ electronic transitions and by ab initio calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/7/10.1063/1.3506635
10.1063/1.3506635
SEARCH_EXPAND_ITEM