On the possibility of estimating the Cl?Zn?Cl valence angle in tetrahedral ZnCl2L2 complexes from the? Zn?Cl as frequency

1976 ◽  
Vol 16 (4) ◽  
pp. 625-626
Author(s):  
L. V. Konovalov ◽  
V. G. Pogareva
Keyword(s):  
Valence Angle

THE OXYGEN VALENCE ANGLE AND THE STRUCTURE OF GLUCOSE AND RELATED COMPOUNDS

1932 ◽  
Vol 54 (10) ◽  
pp. 4115-4116 ◽  
Author(s):  
Harold Hibbert ◽  
J. Stanley Allen
Keyword(s):  
Valence Angle ◽  
Related Compounds

PARAMETERIZATION OF REAXFF POTENTIAL OF MG/AL/SI/O INTERACTION AND INVESTIGATION OF MECHANICAL PROPERTIES FOR S-GLASS

2021 ◽  
Author(s):  
JEJOON YEON ◽  
SANJIB C. CHOWDHURY ◽  
CHAITANYA M. DAKSHA ◽  
DONATO BELMONTE ◽  
ADRI VAN DUIN ◽  
...  
Keyword(s):  
Progressive Failure ◽  
Valence Angle ◽  
Glass Structure ◽  
Bond Distance ◽  
Heat Of Formation ◽  
Value Analysis ◽  
Structure And Property ◽  
Static Modulus ◽  
Fracture Formation ◽  
Bridge Oxygen

New ReaxFF parameters are developed for the description of Mg/Al/Si/O interaction for the Magnesium Aluminosilicate (MAS) glass structure. The training set contains energy curves from equation of state for various Mg/Al/Si/O crystals, valence angle and bond distance scan, and heat of formation for the Mg/Al/Si/O interactions. A semi-automated Genetic Algorithm assisted by Artificial Neural Network is applied for this parametrization. Validation efforts showed the current ReaxFF parameter set can describe the atomistic structure and property of tectosilicate MAS glass including S-glass. Estimated quasi-static modulus of S-glass structure matches well with experimental value. Analysis shows the key of high modulus of S-glass is numerous Mg-BO (Bridge Oxygen) interactions across the Mg-O-AlSi structure. In addition, atomistic origin of high ductility and progressive failure of S-glass is derived from the reconstruction of the atomic structure, forming Mg-BO-Si interactions that delays fracture formation.

The analysis of a 2 A 1 - 2 B 1 electronic band system of the AsH 2 and AsD 2 radicals

1968 ◽  
Vol 305 (1481) ◽  
pp. 271-290 ◽  
Keyword(s):  
Excited State ◽  
Ground State ◽  
Flash Photolysis ◽  
Band System ◽  
Valence Angle ◽  
Electronic Transitions ◽  
Doublet State ◽  
Electronic Band ◽  
Asymmetric Rotor ◽  
Asymmetric Top

Two new band systems have been observed in absorption following flash photolysis of AsH 3 and AsD 3 , and are assigned to 2 A 1 - 2 B 1 electronic transitions of AsH 2 and AsD 2 . The origins of both systems are at 19905 cm -1 . The bands have the complex rotational structure associated with an asymmetric rotor. Rotational analyses have been carried out for three bands of the AsH 2 spectrum, leading to the following molecular parameters: ground state, r" 0 = 1.518 Å valence angle = 90° 44'; excited state, r' 0 = 1.48 Å, valence angle = 123° 0'. The parameters associated with rotation about the a inertial axis increase rapidly with increase in v' 2 . The spectrum shows doublet splittings of up to 41 cm -1 , and the excited state furnishes the first example of a doublet state of an asymmetric top molecule which shows substantial departures from Hund’s case ( b ).

Calculation of the valence angle

1942 ◽  
Vol 19 (1) ◽  
pp. 29
Author(s):  
W. H. Dore
Keyword(s):  
Valence Angle

Steric effects on the C6-C1-C2 valence angle in exo-6-chloronorbornenes: implications for orbital coupling

1999 ◽  
Vol 40 (37) ◽  
pp. 6717-6720
Author(s):  
Timothy A. Waugh ◽  
Joseph K. Agyin ◽  
John J. Nash ◽  
Harry Morrison
Keyword(s):  
Valence Angle ◽  
Steric Effects

The Valence Angle in Hydrogen Sulfide

1937 ◽  
Vol 5 (5) ◽  
pp. 371-371 ◽  
Author(s):  
Bryce L. Crawford ◽  
Paul C. Cross
Keyword(s):  
Hydrogen Sulfide ◽  
Valence Angle

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.

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