Internal Rotation and Intermolecular Vibrations of the Phenol−Methanol Cluster:  A Comparison of Spectroscopic Results and Ab Initio Theory

2002 ◽  
Vol 106 (16) ◽  
pp. 3998-4004 ◽  
Author(s):  
Ch. Plützer ◽  
Ch. Jacoby ◽  
M. Schmitt
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Ab Initio Theory ◽  
Cluster A ◽  
Intermolecular Vibrations

scholarly journals Structural Parameters and Internal Rotational Barriers of tert-Butylammonium Ion: AM1 and ab initio Calculations

1992 ◽  
Vol 47 (12) ◽  
pp. 1255-1256
Author(s):  
Hiroyuki Ishida ◽  
Yoshihiro Kubozono ◽  
Setsuo Kashino ◽  
Ryuichi Ikeda
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Barrier Height ◽  
Structural Parameters ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Rotational Barriers ◽  
Ab Initio Mo ◽  
Internal Rotational Barriers

Semiempirical and ab initio MO calculations were performed to estimate the structural parameters of tert-butylammonium ion and its potential energies for the internal rotation of the CH3 and NH3+ groups. The barrier height for the rotation of NH3+ was found to be lower than for that of CH3 , corresponding to the C - N bond being longer than the C - C bond.

Ab initio study of internal rotation in 2-pyridincarboxaldehyde

1990 ◽  
Vol 210 ◽  
pp. 291-298 ◽  
Author(s):  
Y.G. Smeyers ◽  
A. Hernández-Laguna ◽  
M.J. Martín-Delgado ◽  
M.J. Macedo ◽  
M.I. Suero
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Ab Initio Study

scholarly journals Chemisorption of oxygen and aluminum on the GaAs (110) surface from ab initio theory

1980 ◽  
Vol 17 (1) ◽  
pp. 164-168 ◽  
Author(s):  
John J. Barton ◽  
Coenraad A. Swarts ◽  
William A. Goddard ◽  
T. C. McGill
Keyword(s):  
Ab Initio ◽  
Ab Initio Theory

Ab Initio Theory of the Equations of State for Light Rare-Gas Crystals

2019 ◽  
pp. 213-229
Author(s):  
Ievgen Ie. Gorbenko ◽  
Elena P. Troitskaya ◽  
Ekaterina A. Pilipenko ◽  
Ilya A. Verbenko ◽  
Yuriy I. Yurasov
Keyword(s):  
Ab Initio ◽  
Equations Of State ◽  
Rare Gas ◽  
Ab Initio Theory
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