# Atomistic study of vibrational properties of Î³-Al2O3

## Related Articles

- Atomistic dipole moments and polarizabilities of NaN clusters, N=2—20. Jackson, K.; Ma, L.; Yang, M.; Jellinek, J. // Journal of Chemical Physics;10/14/2008, Vol. 129 Issue 14, p144309
The atomic-level response of NaN clusters, N=2â€“20, to a small static external electric field is studied using a method that decomposes the total cluster dipole moment and polarizability into contributions from nonoverlapping atomic volumes. The atomic dipole moments and polarizabilities...

- A perturbation theory study of adlayer CO on NaCl(100). Meredith, Andrew W.; Stone, Anthony J. // Journal of Chemical Physics;2/22/1996, Vol. 104 Issue 8, p3058
We have constructed a potential energy function to describe the interaction of CO molecules with each other and with the (100) surface of NaCl. It uses distributed multipoles to describe the electrostatic interactions, distributed polarizabilities to describe induction, anisotropic dispersion...

- Polarization-induced Ïƒ-holes and hydrogen bonding. Hennemann, Matthias; Murray, Jane; Politzer, Peter; Riley, Kevin; Clark, Timothy // Journal of Molecular Modeling;Jun2012, Vol. 18 Issue 6, p2461
The strong collinear polarizability of the A-H bond in A-Hâ‹…â‹…â‹…B hydrogen bonds is shown to lead to an enhanced Ïƒ-hole on the donor hydrogen atom and hence to stronger hydrogen bonding. This effect helps to explain the directionality of hydrogen bonds, the well known...

- Second-order polarizabilities of nitropyridine derivatives determined with electric-field-induced second-harmonic generation and a solvatochromic method: A comparative study. Bosshard, Ch.; Knöpfle, G.; Prêtre, P.; Günter, P. // Journal of Applied Physics;2/15/1992, Vol. 71 Issue 4, p1594
Presents a study which discussed the comparison between the second-order polarizabilities of nitropyridine derivatives determined with two different methods. Methods that can be used to determine the second-order polariazbilities; Factor considered in the determination of molecular properties;...

- Charge and Force Acting on a Spherical Body near a Planar Electrode in a Polarizable Conducting Medium. Shutov, A. A. // Technical Physics;May2003, Vol. 48 Issue 6, p669
A method for calculating electric fields in conducting polarizable media with interface is suggested. An integral equation for the density of surface charge induced at the interface is derived. The value of this density is used to find the field in the volume. The total charge induced at the...

- Response to "Comment on 'Calculation of ab initio dynamic hyperpolarizabilities of polymers' " [J. Chem. Phys. 112, 1616 (2000)]. Otto, P.; Gu, F. L.; Gu, F.L.; Ladik, J. // Journal of Chemical Physics;1/15/2000, Vol. 112 Issue 3
The probable explanation for the discrepancy between our calculations of the hyperpolarizability and those of Jacquemin and Champagne [J. Chem. Phys. 112, 1616 (2000)] is considered. Â© 2000 American Institute of Physics.

- Ab initio dynamic dipole polarizabilities for O[sub 2], its photoabsorption spectrum in the.... Spelsberg, Dirk; Meyer, Wilfried // Journal of Chemical Physics;12/8/1998, Vol. 109 Issue 22, p9802
Analyzes responses of perturbed states to an external electric field with dynamic polarizabilities and interaction coefficients. Difference of anisotropic interaction coefficients with estimates from semiemperical anisotropic dipole oscillator strength distributions; Consideration for vertical...

- Theoretical study of infrared spectra perturbed by uniform electric fields: Ab initio calculations on H2O, NH3, H2CO, and C2H4. Andrés, José Luis; Martí, Josep; Duran, Miquel; Lledós, Agustí; Bertrán, Juan // Journal of Chemical Physics;9/1/1991, Vol. 95 Issue 5, p3521
The changes in harmonic vibrational frequencies and line intensities with respect to different strengths of an applied electric field are computed using analytically calculated energy derivatives. The ground states of several small molecules are studied at the ab initio restricted...

- Internal field correction on infrared spectra of condensed phases. Akiyama, Minoru // Journal of Chemical Physics;7/1/1986, Vol. 85 Issue 1, p7
Infrared spectra observed in condensed phases must be corrected for the effect of the internal electric field. A new equation for such correction was derived by employing the Lorentz internal field model. The previous equation which has been widely used was also derived in order to make clear...