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Register a new userPrecise dipole moment and quadrupole coupling constants of benzonitrile
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We have performed Fourier transform microwave spectroscopy of benzonitrile, without and with applied electric fields. From the field-free hyperfine-resolved microwave transitions we simultaneously derive accurate values for the rotational constants, centrifugal distortion constants, and nitrogen nuclear quadrupole coupling constants of benzonitrile. By measuring the Stark shift of selected hyperfine transitions the electric dipole moment of benzonitrile is determined to $mu=mu_a=4.5152 (68)$ D.
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The rotational constants and the nitrogen nuclear quadrupole coupling constants of cis-3-aminophenol and trans-3-aminophenol are determined using Fourier-transform microwave spectroscopy. We examine several $J=2leftarrow{}1$ and $1leftarrow{}0$ hyperfine-resolved rotational transitions for both conformers. The transitions are fit to a rigid rotor Hamiltonian including nuclear quadrupole coupling to account for the nitrogen nucleus. For cis-3-aminophenol we obtain rotational constants of A=3734.930 MHz, B=1823.2095 MHz, and C=1226.493 MHz, for trans-3-aminophenol of A=3730.1676 MHz, B=1828.25774 MHz, and C=1228.1948 MHz. The dipole moments are precisely determined using Stark effect measurements for several hyperfine transitions to $mu_a=1.7735$ D, $mu_b=1.5195$ D for cis-3-aminophenol and $mu_a=0.5563$ D, $mu_b=0.5376$ D for trans-3-aminophenol. Whereas the rotational constants and quadrupole coupling constants do not allow to determinate the absolute configuration of the two conformers, this assignment is straight-forward based on the dipole moments. High-level emph{ab initio} calculations (B3LYP/6-31G^* to MP2/aug-cc-pVTZ) are performed providing error estimates of rotational constants and dipole moments obtained for large molecules by these theoretical methods.
The review is devoted to explanation of SERS in terms of the dipole and quadrupole light-molecule interactions arising in surface fields strongly varying in space in the region of the strongly irregular surface roughness. The main SERS characteristics, the theory of electromagnetic fields near some model kinds of rough surfaces and some other systems, the theory of SERS Raman tensor for arbitrary and symmetrical molecules, selection rules and analysis of the SER spectra, some anomalies in the SER spectra of symmetrical molecules for some specific conditions, electrodynamic forbiddance of the quadrupole scattering mechanism for the methane molecule and molecules with cubic symmetry groups are considered. The huge enhancement and blinking of the SERS signal arising in the phenomenon of Single Molecule detection by the SERS method are explained. The above theory is compared with some another SERS mechanisms, and the phenomena accompanying SERS are accounted for. It is demonstrated that the theory is in a good agreement with the experiment and explains quite a number of characteristics related to the SERS phenomenon.
The coupling of the high-lying dipole mode to the low-lying quadrupole modes for the case of deformed gamma-unstable nuclei is studied. Results from the geometrical model are compared to those obtained within the dipole boson model. Consistent results are obtained in both models. The dipole boson model is treated within the intrinsic frame, with subsequent projection onto the laboratory frame. As an application, calculations of photonuclear cross-sections in gamma-unstable nuclei are presented.
The efficiency of an organic light-emitting diode (OLED) depends on the microscopic orientation of transition dipole moments of the molecular emitters. The most effective materials used for light generation have threefold symmetry, which prohibit a priori determination of dipole orientation due to the degeneracy of the fundamental transition. Single-molecule spectroscopy reveals that the model triplet emitter tris(2-phenylisoquinoline)iridium(III) (Ir(piq)3) does not behave as a linear dipole, radiating with lower polarization anisotropy than expected. Spontaneous symmetry breaking occurs in the excited state, leading to a random selection of one of the three ligands to form a charge transfer state with the metal. This non-deterministic localization is revealed in switching of the degree of linear polarization of phosphorescence. Polarization scrambling likely raises out-coupling efficiency and should be taken into account when deriving molecular orientation of the guest emitter within the OLED host from ensemble angular emission profiles.
The electric quadrupole coupling constant of the ground state of 37K(3/2+, 1.22 s) in a tetragonal KH2PO4 single crystal was measured to be |eqQ/h| = 2.99 +- 0.07 MHz using the beta-ray detecting nuclear quadrupole resonance technique. The electric quadrupole moment of 37K was determined to be |Q(37K)| = 10.6 +- 0.4 efm2, where the known electric quadrupole coupling constant of stable 39K in the KH2PO4 crystal was used as a reference. The present experimental result is larger than that predicted by shell-model calculations in the sd or the sd and fp model spaces. A possible variation of effective charges was explored to explain the discrepancy.
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