scholarly journals Evaluation of the internal rotation barrier in ethane by the PBE method. Choice optimal basis set

2020 ◽  
Author(s):  
S.A. Bochkor ◽  
V.V. Kuznecov
Keyword(s):  
Internal Rotation ◽  
Basis Set ◽  
Rotation Barrier ◽  
Optimal Basis ◽  
Method Choice ◽  
Internal Rotation Barrier

The influence of basis set on the ab initio prediction of internal rotation barrier heights in ethene thiol

1992 ◽  
Vol 3 (1) ◽  
pp. 3-8 ◽  
Author(s):  
Christopher Plant ◽  
James E. Boggs ◽  
John N. Macdonald ◽  
Gwilym A. Williams
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Basis Set ◽  
Rotation Barrier ◽  
Barrier Heights ◽  
Ab Initio Prediction ◽  
Internal Rotation Barrier

Determination of a High Barrier Hindering Internal Rotation from the Ground State Spectrum. The Methylbarrier of Propane

1985 ◽  
Vol 40 (3) ◽  
pp. 271-273 ◽  
Author(s):  
G. Bestmann ◽  
W. Lalowski ◽  
H. Dreizler
Keyword(s):  
Fine Structure ◽  
Internal Rotation ◽  
Ground State ◽  
Methyl Groups ◽  
Rotational Spectrum ◽  
Rotation Barrier ◽  
Rotation Axes ◽  
Internal Rotation Barrier ◽  
The Moment

The internal rotation barrier V3, the moment of inertia Iα of the methyl tops and the angle between the two internal rotation axes were determined from the torsional fine structure of the rotational spectrum in the torsional ground state. A tilt angle of 1.4° of the methyl groups toward each other results.

Mikrowellenspektrum, Hinderungspotential der internen Rotation und Dipolmoment des para-Fluortoluols

1965 ◽  
Vol 20 (12) ◽  
pp. 1682-1686 ◽  
Author(s):  
Heinz Dieter Rudolph ◽  
Helmut Seiler
Keyword(s):  
Dipole Moment ◽  
Internal Rotation ◽  
Absorption Lines ◽  
Type I ◽  
Rotational Spectrum ◽  
Rotation Barrier ◽  
Rotational Constants ◽  
Methyl Group ◽  
Microwave Rotational Spectrum ◽  
Internal Rotation Barrier

The microwave rotational spectrum of para-fluoro-toluene has been investigated in the region from 7 to 31 kmc/s. The three types of absorption lines to be expected in the case of a molecule of this type, i. e. with a very low sixfold barrier hindering the internal rotation of the methyl group, have been found: m=0, | m | ≠ 0, 3 n, | m | = 3 n. From the lines m=0 the rotational constants and the dipole moment, (1.96 ± 0.02) D, have been deduced; from the lines |m|=3 the internal rotation barrier could be calculated as V6=13.82 cal/mole. This V6 is compared with the values found for similar molecules.

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