# Linear response Fanoâ€“DeVoe polarizability theory for biopolymers composed of chiral chromophores: Infinite order dipoleâ€“dipole approximation calculations of circular dichroism and ultraviolet band shapes of Î±-helical and β

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The inner-shell photoionization of unoriented camphor molecules by circularly polarized light has been investigated from threshold to a photoelectron kinetic energy of âˆ¼65 eV. Photoelectron spectra of the carbonyl C 1s orbital, recorded at the magic angle of 54.7Â° with respect to the...

- The polarization-angular structure and elliptical dichroism of the cross sections for three-photon bound—bound transitions in atoms. Manakov, N. L.; Merem’yanin, A. V. // Journal of Experimental & Theoretical Physics;Jun97, Vol. 84 Issue 6, p1080
Using the electric dipole approximation, we present, in invariant form, the cross section of an arbitrary three-photon transition between the discrete states of an atom with total angular momenta J[sub i] and J[sub f]. The cross section contains scalar and mixed products of the photon...

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By means of the ab initio calculation, the second-order nonlinear derivatives of the dipole moment and polarizability of a dimer, CO...HCl, with respect to the two, CO and HCl, stretching modes are found to be inversely proportional to r[sup 3], where r is the intermolecular distance. The...

- Origin of dipole moment enhancement in the formation of SiF4â€“NH3 dimer. Keith, T. A.; Bader, R. F. W. // Journal of Chemical Physics;3/1/1992, Vol. 96 Issue 5, p3447
The dimerization of SiF4 and NH3 is accompanied by a substantial 1.63 a.u. increase in dipole moment. Theoretical analysis of the charge distribution of the SiF4â€“NH3 system using the theory of atoms in molecules shows that the origin of this increase is primarily the large geometrical...

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Rotational spectra of several isotopic species of the SiF4â€“NH3 dimer were obtained with the Mark II Flygareâ€“Balle FT-MW spectrometer. This is the first determination of the gas phase structure of a penta-coordinated silicon. The spectra indicate a symmetric top, trigonal bipyramid...

- Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. II. Applications to model systems. Dinur, U.; Hagler, A. T. // Journal of Chemical Physics;9/1/1989, Vol. 91 Issue 5, p2959
The use of Cartesian derivatives of molecular observables in the analysis of intermolecular interactions is demonstrated through ab initio calculations for some model planar systems. It is shown that the perpendicular Cartesian second derivatives of the total energy extract from the latter the...

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We report an extensive investigation of the electric dipole moment (Î¼[sub Î±]), static polarizability (Î±[sub Î±Î²]), and hyperpolarizability (Î²[sub Î±Î²Î³] and Î³[sub Î±Î²Î³Î´]) of the water dimer. Calculations were performed at both rigid and relaxed monomer...

- Dipole moment of nonrigid molecular systems: The dipole moment of hydrochloric dimers. Naaman, Ron; Vager, Zeev // Journal of Chemical Physics;1/1/1999, Vol. 110 Issue 1, p359
Investigates the dipole moment of nonrigid molecular systems. Dipole moment of hydrochloric dimers; Physical arguments which explain the observations and indicate that the spectroscopy has to be reinterpreted.

- Floppy structure of the benzene dimer: Ab initio calculation on the structure and dipole moment. Hobza, P.; Selzle, H. L.; Schlag, E. W. // Journal of Chemical Physics;10/15/1990, Vol. 93 Issue 8, p5893
The structure of the benzene dimer has aroused considerable interest due to recent experimental measurements and hence extensive theoretical calculation is topical. Nine structures of the benzene dimer were investigated using the second-order Mo\llerâ€“Plesset theory. The calculations were...