Dipole Moment and Microwave Spectrum of Bromo-acetylene
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Acetylene
Electronegativity
Bond dipole moment
Bond dipole moment
Asymptote
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Bond dipole moment
Diatomic molecule
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Existing opinion that the dipole moment of the water molecule can be considered as the vector sum of the dipole moments of the chemical bonds is confirmed. It is shown that when using the classical dipole model to determine the total dipole moment of the water molecule, it is not necessary to take into account the inputs from the lone electron pairs.
Bond dipole moment
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Lone pair
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Reflection
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Bond dipole moment
Neutron magnetic moment
Nuclear magnetic moment
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Based on fundamental symmetries, molecules cannot have a permanent electric dipole moment although it is commonly used in the literature to explain the different molecular spectra for heteronuclear and homonuclear molecules. Electric-dipole rotational and vibrational spectra can indeed be observed in heteronuclear molecules while they are missing in molecules with identical nuclei. I show that the missing spectral features can be explained as an effect of the exchange symmetry for identical particles.
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In this work, we studied the electronic band structure of the halogen (F, Cl, and Br) functionalized graphdiynes (GDYs) by using hybrid density functional theory. The results revealed that the bandgap energies of modified GDYs increase as the number of halogen atoms increases. It is also found that the position of the valence band maximum (VBM) is influenced by the electronegativity of halogen atoms. The higher the electronegativity, the deeper the VBM of the GDYs modified by the same number of halogen atoms. Importantly, our results revealed that the bandgap of GDY could be effectively tuned by mixing types of halogen atoms. The new generated conduction band and valence band edges are properly aligned with the oxidation and reduction potentials of water. Further thermodynamic analysis confirms that some models with mixing types of halogen atoms exhibit higher performance of overall photocatalytic water splitting than non-mixing models. This work provides useful insights for designing efficient photocatalysts that can be used for overall water splitting.
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The scope of this note is to discuss two opposing statements on a possible permanent electric dipole moment in molecules and, based on fundamental symmetries, clarify why molecules cannot have a permanent electric dipole moment and nevertheless roto-vibrational spectra can be observed in heteronuclear molecules but are missing in molecules with identical nuclei.
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Heteronuclear molecule
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Ttte electric dipole moment of some diatomic molecules is calcu- lated usirig the Variational Cel lular Method. The results obtained for the CO, Htl, HF and LiH molecules are compared with other calculations and with experimental data. It is shown that there is strong dependence of the electric dipole moment with respect to the geometry ofthecells. The possibility of fixing the geometry of the problem by giving the ex- perimental value of the dipole moment is discussed.
Diatomic molecule
Bond dipole moment
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