5 research outputs found
High resolution infrared spectroscopy and semi-experimental structures of Si2C3 and Ge2C3
Molecular species of group 14 elements e.g. carbon, silicon, and germanium are well suited to study cumulenic bond properties and to compare experimental results with high level quantum chemical calculations. In our recent investigation of SiCSi and GeCGe, a high resolution laser spectrometer has been used to record rotationally resolved spectra of selected isotopologues at 5 m.\\
We derived semi-empirical values for Si-C and Ge-C bond distances based on spectroscopic data and corresponding zero-point vibrational corrections calculated at the CCSD(T)/cc-pVXZ level of theory (with X = T and Q). Comparison of semi-empirical structural parameters with those from quantum chemical calculations reveals very good agreement for both molecules. Relativistic effects are found negligible for SiCSi and small for GeCGe.Ope
Gas-Phase Spectroscopic Detection and Structural Elucidation of Carbon-Rich Group 14 Binary Clusters: Linear GeC3Ge
Guided by high-level quantum-chemical calculations at the CCSD(T) level of theory, the first polyatomic germanium-carbon cluster, linear Ge2C3, has been observed at high spectral resolution in the gas phase through its remarkably complex fundamental antisymmetric C-C stretching mode Ī½3 located at 1932 cm(-1). The observation of a total of six isotopic species permits the derivation of a highly accurate value for the equilibrium Ge-C bond length. The present study suggests that many more Ge-C species might be detectable in the future using a combination of laser-ablation techniques for production and high-resolution infrared and/or microwave techniques for spectroscopic detection
Gas-Phase Spectroscopic Detection and Structural Elucidation of Carbon-Rich Group 14 Binary Clusters: Linear GeC<sub>3</sub>Ge
Guided by high-level quantum-chemical
calculations at the CCSDĀ(T)
level of theory, the first polyatomic germaniumācarbon cluster,
linear Ge<sub>2</sub>C<sub>3</sub>, has been observed at high spectral
resolution in the gas phase through its remarkably complex fundamental
antisymmetric CāC stretching mode Ī½<sub>3</sub> located
at 1932 cm<sup>ā1</sup>. The observation of a total of six
isotopic species permits the derivation of a highly accurate value
for the equilibrium GeāC bond length. The present study suggests
that many more GeāC species might be detectable in the future
using a combination of laser-ablation techniques for production and
high-resolution infrared and/or microwave techniques for spectroscopic
detection
On the influence of a thymoleptic drug on inhibition of drive in endogenous depression a quantitative statistical investigation
High-Resolution Spectroscopy of C<sub>3</sub> around 3 Ī¼m
We report on the detection of the
(10<sup>0</sup>1) ā (00<sup>0</sup>0) vibrational band of gas-phase
C<sub>3</sub> and the two
of its mono <sup>13</sup>C substituted isotopologs in the infrared
region around 3200 cm<sup>ā1</sup>. Additionally, the associated
hot band (11<sup>1</sup>1) ā (01<sup>1</sup>0) has been assigned
for the parent isotopolog. Spectra have been recorded using a supersonic
jet spectrometer with a laser ablation source in combination with
a continuous-wave optical parametric oscillator as radiation source.
High-level quantum-chemical ab initio calculations have been performed
and used to assist the assignment. A combined fit for the vibrational
states of C<sub>3</sub> found in this study has been done together
with previously reported high-resolution data to increase the accuracy
of the molecular parameters, especially for the ground state. The
vibrational energies are 3260.126, 3205.593, and 3224.751 cm<sup>ā1</sup> for the (10<sup>0</sup>1) state of C<sub>3</sub>, <sup>12</sup>C<sup>13</sup>C<sup>12</sup>C, and <sup>13</sup>C<sup>12</sup>C<sup>12</sup>C, respectively. The (11<sup>1</sup>1) state of C<sub>3</sub> has
been found to be at 3330.509 cm<sup>ā1</sup>