Search results for "Bond Dipole Moment"
showing 10 items of 15 documents
Data for: The branching ratio of intercombination $A^1\Sigma^+\sim b^3\Pi\to a^3\Sigma^+/X^1\Sigma^+$ transitions in the RbCs molecule: measurements …
2020
The spin-allowed A1Sigma+-X1Sigma+ and b3Pi-a3Sigma+ TDM functions of the RbCs molecule obtained by the scalar-relativistic CI-CPP calculations. The fully relativistic (2,3)0+ - (1)0+ curves are the original TDM functions obtained using FSRCC-FF method in the framework of the conventional adiabatic representation. And their quasi-diabatic A0+ - X0+, b0+ - a1, b1 - a0- TDM functions derived from the relativistic FSRCC-FF data. THIS DATASET IS ARCHIVED AT DANS/EASY, BUT NOT ACCESSIBLE HERE. TO VIEW A LIST OF FILES AND ACCESS THE FILES IN THIS DATASET CLICK ON THE DOI-LINK ABOVE
Dipole moments of 4′-aminoflavonols determined using electro-optical absorption measurements or molecular Stark-effect spectroscopy
2002
The electro-optical absorption measurements (EOAM) were used to measure the dipole moments of the normal form of 4 � -(methoxy)-3hydroxyflavone (FOM), 4 � -(dimethylamino)-3-hydroxyflavone (FME), and 4 � -N-(15-azacrown-5)-3-hydroxyflavone (FCR). For these probes the excited state intramolecular proton transfer (ESIPT) takes place. For comparison, the dipole moments of 4 � -(dimethylamino)-3methoxyflavone (FME3ME), for which ESIPT is lacking, were measured. In the case of FCR, FME, and FME3ME the equilibrated ground (µg) and excited Franck–Condon state (µ FC ) electrical dipole moments are parallel to each other and also parallel to the transition dipole moment. The electrical dipole moment…
Dielectric polarization and polarizability of 1-pentanol+n-octane mixtures from static dielectric constant and refractive index data at 0,25 and 45�C
1990
Static dielectric constants and refractive indices of 1-pentanol+n-octane mixtures were measured in the temperature range between 0 and 45°C. Data discussed in terms of Kirkwood correlation factor and Lorentz-Lorenz molar refractivity give information on the short range intermolecular interactions between the components. The role played by the nonpolar n-octane in the destruction of 1-pentanol oligomers is also pointed out.
Structural symmetry breaking in octupolar tetrastyrylpyrazines and their dipole moments in equilibrium ground and Franck-Condon excited state
2018
Abstract From electrooptical absorption measurements (EOAM) follows that the dipole moment of octupolar tetrastyrylpyrazines in the equilibrium ground state is large and that the change of dipole moments upon transition to the excited Franck–Condon state is significant. Obtained results unambiguously testify to structural symmetry breaking in the studied octupolar tetrastyrylpyrazines. Molecular mechanics and semi-empirical calculations evidence that tetrastyrylpyrazines have non-planar configurations. The non-planar geometry of the molecules causes large μg values and significant change of dipole moment Δaμ after excitation. Due to large μg and Δaμ values the maxima of the first absorption…
Dipole moments of aminophthalimides determined by modified electro-optical absorption and emission measurements
1995
Modified electro-optical absorption and emission methods were used to measure the electric dipole moments of five aminophthalimides in their ground and excited states. The equilibrated ground and excited state dipole moments measured by these methods are in reasonable agreement with those derived from other measurement techniques, confirming the general validity of these methods. A difference is observed between the properties of 3-aminophthalimide (3AP) and 4-amino-N-methylphthalimide (4ANMP) in different solvents. The equilibrated dipole moment of 3AP in its excited state is practically independent of the solvent polarity in contrast with 4ANMP. The possible mechanism of this effect is di…
Dipole Moments and the Direction of the Transition Dipole Moment of Some Intramolecular Exciplexes
1988
The dipole moments of some intramolecular exciplex systems have been determined from the effect of an electric field on their fluorescence and are compared to those estimated from solvent shift measurements. The charge transfer between the donor and acceptor subunits is between 0.6 and 0.9 of a full charge transfer. The face-to-face type exciplexes show considerable deviations from the general behaviour what might be due to some admixture of locally excited configurations to the exciplex wave function, in this way reducing the dipole moment values and changing the direction of the transition dipole moment.
Dipole Moment Surface of the van der Waals Complex CH4–N2
2010
The interaction-induced dipole moment surface of the van der Waals CH(4)-N(2) complex has been calculated for a broad range of intermolecular separations R and configurations in the approximation of the rigid interacting molecules at the MP2 and CCSD(T) levels of theory using the correlation-consistent aug-cc-pVTZ basis set with the basis set superposition error correction. The simple model to account for the exchange effects in the range of small overlap of the electron shells of interacting molecules and the induction and dispersion interactions for large R has been suggested. This model allows describing the dipole moment of van der Waals complexes in analytical form both for large R, wh…
Considerations on the dipole moment of molecules forming the twisted intramolecular charge transfer state
1992
Several derivatives of dual-fluorescing dimethylaminobenzonitrile (DMABN) are compared regarding their ground and excited-state dipole moments extracted from electro-optical emission and solvatochromic measurements. The comparison includes bridged model compounds as well as compounds with different degrees of steric hindrance to planarity, as well as ester and carbazolyl derivatives. The results are discussed on the basis of the twisted intramolecular charge transfer (TICT) model, the most widely accepted model. They show that (i) the dipole moment of the A (TICT) state (long-wavelength band) shows only little solvent sensitivity (polarizability), (ii) this observed small dependence of the …
Intramolecular charge transfer in elongated donor-acceptor conjugated polyenes
1995
Abstract Intramolecular charge transfer (ICT) has been investigated by electro-optical absorption measurements for two series of donor-acceptor polyenes of increasing length. Each molecule undergoes an increase in dipole moment upon photoexcitation. The experimental results indicate that lengthening the polyenic chain linking the donor and acceptor end groups results in a bathochromic shift of the ICT absorption band and induces marked increases of both excited state and transition dipoles, whereas the ground-state dipole is relatively unaffected. As a result, marked photoinduced changes in the dipole moment (up to 33 D) were obtained with the longest molecules (up to 27 A) leading to highl…
On the magnetic dipole moment of the153Tb ground state
1981
Temperature dependence of the angular distribution anisotropy of the 212·0 keV gamma-ray following the decay of153Tb oriented in a gadolinium host was measured at temperatures from 16 to 70 mK. Magnetic dipole hyperfine splitting parameter a0 for153Tb(Gd) and magnetic dipole moment of the153Tb ground state were estimated to be ¦a0¦≧1·2×10−5 eV and ¦μ¦≧≧3·1 nuclear magnetons, respectively.