MO LCAO calculation of the barrier to rotation around the C=C bond in? -nitro-?-methylaminoacrylic ester and its anion

1982 ◽  
Vol 31 (1) ◽  
pp. 115-118
Author(s):  
Yu. A. Borisov ◽  
K. K. Babievskii ◽  
V. I. Bakhmutov ◽  
Yu. T. Struchkov ◽  
�. I. Fedin
Keyword(s):  
Lcao Calculation

Few-Atomic Silver Clusters in Zeolites:  Ab Initio MO LCAO Calculation and Optical Spectroscopy

2000 ◽  
Vol 104 (51) ◽  
pp. 12105-12110 ◽  
Author(s):  
Valerij S. Gurin ◽  
Nina E. Bogdanchikova ◽  
Vitalii P. Petranovskii
Keyword(s):  
Ab Initio ◽  
Optical Spectroscopy ◽  
Silver Clusters ◽  
Lcao Calculation ◽  
Atomic Silver ◽  
Ab Initio Mo

Cl chemisorption on the Pd(001) surface: A self-consistent LCAO calculation of electronic structure

1981 ◽  
Vol 39 (11) ◽  
pp. 1129-1132 ◽  
Author(s):  
H.S. Greenside ◽  
D.R. Hamann
Keyword(s):  
Electronic Structure ◽  
Lcao Calculation ◽  
Self Consistent

A study of the valence state of the titanium atoms in nonstoichiometric carbides from the X-ray emission spectra and the results of an MO LCAO calculation

1981 ◽  
Vol 22 (2) ◽  
pp. 285-288
Author(s):  
�. Z. Kurmaev ◽  
M. P. Butsman ◽  
V. A. Trofimova ◽  
V. A. Gubanov ◽  
A. S. Ivanovskii ◽  
...  
Keyword(s):  
Valence State ◽  
Emission Spectra ◽  
X Ray ◽  
Lcao Calculation

Self-consistent mo lcao calculation of nitrobenzene-aniline and nitrobenzene-phenol complexes

1969 ◽  
Vol 9 (6) ◽  
pp. 96-97
Author(s):  
V. I. Danilova ◽  
S. Ya. Belomyttsev
Keyword(s):  
Lcao Calculation ◽  
Self Consistent

Die WALSHsche Regel im Rahmen der MO-LCAO-Näherung III (AB2-Moleküle)

1963 ◽  
Vol 18 (4) ◽  
pp. 496-504 ◽  
Author(s):  
H.-H. Schmidtke
Keyword(s):  
Theoretical Basis ◽  
Valence Angle ◽  
Apex Angle ◽  
Present Calculation ◽  
Lcao Calculation ◽  
The One ◽  
Type Ab

In order to find an explanation for the WALSH rules on a more theoretical basis for molecules of type AB2 (non hydrides) a simple MO-LCAO calculation with SLATER-Functions of the L-shell was carried out. The results are presented as tables and graphs, which give the dependence of the one-electron energies on the valence angle. In accordance with WALSH’S rules the apex angle decreases with the number of electrons in the range of 16 to 20 valency electrons, molecules with not more than 16 valency electrons being linear.However according to the present calculation the reason for this is that with increasing number of electrons more orbitals are occupied which are lower in energy for the bent species, rather than WALSH’S explanation which lies in the increasing s-character of the πU non-bonding orbital.

LCAO calculation of dynamical charges and ferroelectricity

2000 ◽  
Author(s):  
Daniel Sánchez-Portal
Keyword(s):  
Lcao Calculation

scholarly journals A New Charge Analysis Derived From the Results of Semi-Emprical Mo-Lcao Calculation

2012 ◽  
Vol 56 (2) ◽  
pp. 195-200
Author(s):  
Hayriye Yilmaz ◽  
Emre Cahit Ceyhan ◽  
Yahya Guzel
Keyword(s):  
Lcao Calculation ◽  
Charge Analysis

LCAO calculation of water adsorption on (001) surface of Y-doped BaZrO3

2011 ◽  
Vol 188 (1) ◽  
pp. 25-30 ◽  
Author(s):  
R.A. Evarestov ◽  
A.V. Bandura
Keyword(s):  
Water Adsorption ◽  
Lcao Calculation
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