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On Polytypism and Internal Rotation
The Journal of Chemical Physics, 1969The ordered stacking of eclipsed (E) and staggered (S) layers in SiC or ZnS crystals leads to formation of polytype lattices. The short-range forces acting between layers are considered to be analogous to those determining the barriers to internal rotation in molecules. This is applied to an understanding of eclipsing in covalent lattices (SiC, diamond)
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Rotation—internal rotation—vibration interaction in nitroethylene
Chemical Physics, 1974Abstract Rotation—internal rotation and vibration interaction in the nitroethylene molecule is analyzed by four different approaches: rotation—internal rotation theory without and with inclusion of the CH out-of-plane bond bending mode, rotation—internal rotation theory with inclusion of structure relaxation of the NO 2 group, and conventional ...
P. Nösberger +2 more
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2021
This thesis was scanned from the print manuscript for digital preservation and is copyright the author. Researchers can access this thesis by asking their local university, institution or public library to make a request on their behalf. Monash staff and postgraduate students can use the link in the References field.
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This thesis was scanned from the print manuscript for digital preservation and is copyright the author. Researchers can access this thesis by asking their local university, institution or public library to make a request on their behalf. Monash staff and postgraduate students can use the link in the References field.
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The internal rotation of the sun
2008An introduction to current techniques to infer the Sun's internal rotation from observed acoustic oscillation modes is given, and some representative results are shown.
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Rotation and internal rotation in the vinyl cation C2H3+
Journal of Molecular Spectroscopy, 1987Abstract In the vinyl cation C 2 H 3 + it is believed that there is a low barrier hindering the rotation of the three protons around the CC core, with the molecule remaining planar during this internal rotation. In this paper the semirigid bender formalism is adapted to calculate the rotation and internal-rotation energy levels of this species ...
R. Escribano, P.R. Bunker
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Rotational spectrum, structure and internal rotation in CH3CCl3
Journal of Molecular Spectroscopy, 2008Abstract The rotational spectra of the v 6 = 1 and v 6 = 2 torsional states of CH 3 C 35 Cl 3 have been measured in the millimeterwave range and accurate spectroscopic constants have been determined. The equilibrium structure, the torsional frequency and the barrier to internal rotation have been calculated ab initio.
L. Margulès, M. Carvajal, J. Demaison
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The Journal of Chemical Physics, 1968
Quantum-mechanical calculations within the Hartree–Fock framework and using two Gaussian basis sets are carried out on several conformations of the butane molecule. The smaller basis set predicts a transgauche barrier of 3.536 kcal/mole, an energy difference of 0.822 kcal/mole between the gauche and trans forms, and a barrier of 6.821 kcal/mole for ...
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Quantum-mechanical calculations within the Hartree–Fock framework and using two Gaussian basis sets are carried out on several conformations of the butane molecule. The smaller basis set predicts a transgauche barrier of 3.536 kcal/mole, an energy difference of 0.822 kcal/mole between the gauche and trans forms, and a barrier of 6.821 kcal/mole for ...
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Contributions of Internal Rotation to the Rotational Coefficients in Phenol
The Journal of Chemical Physics, 1968The theory of internal rotation for molecules with twofold barriers is used to calculate the rotational coefficients for phenol using three possible structures. The difference in coefficients for the substates of the ground torsional state is found to be quite dependent upon the structure of the hydroxyl group.
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Rotation-internal rotation spectrum of p-fluorotoluene
Journal of Molecular Spectroscopy, 1989Abstract The rotational spectrum of p-fluorotoluene in the vibrational ground state is measured over the frequency range 7–63 GHz. For the lowest torsional state (m = 0), 228 transitions up to J = 30 are assigned and fitted to a rigid rotor Hamiltonian to obtain accurate values of the rotational and five quartic centrifugal distortion constants.
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Internal rotation and rotational isomerism in substituted ethanes
Theoretical and Experimental Chemistry, 1967The types of potential energy curves of internal rotation in substituted ethanes were studied. Formulas for the calculation of the energy differences in rotational isomers and of the potential barriers to internal rotation in these derivatives were obtained by Bernstein's method. As a rule, the calculated results are in agreement with experiment.
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