Constraints on the values of force constants for molecular force field models based on ab initio calculations

1997 ◽  
Vol 410-411 ◽  
pp. 457-461 ◽  
Author(s):  
G.M. Kuramshina ◽  
F. Weinhold
Keyword(s):  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Force Constants ◽  
Molecular Force ◽  
Molecular Force Field

Molecular Force Fields of Tungsten and Uranium Hexachlorides

1972 ◽  
Vol 27 (4) ◽  
pp. 700-701 ◽  
Author(s):  
M.N. Avasthi ◽  
M.L. Mehta
Keyword(s):  
Force Field ◽  
Force Fields ◽  
Field Studies ◽  
Force Constants ◽  
Least Square ◽  
Valence Force ◽  
Valence Force Field ◽  
Weighted Least Square ◽  
Molecular Force ◽  
Molecular Force Field

Abstract Molecular force field studies of tungsten and uranium hexa-chloride have been carried out using the Urey-Bradley force field (UBFF) and the orbital valence force field (OVFF). Weighted least square adjustment has been used to fit the observed frequencies. Comments are also made on the suit-ability of the force fields used. The trends in stretching force constants have been discussed.

Molecular Force Field Calculations on Large Computers

1991 ◽  
Vol 02 (01) ◽  
pp. 505-509 ◽  
Author(s):  
T. SUNDIUS
Keyword(s):  
Force Field ◽  
Force Constants ◽  
Force Field Calculations ◽  
Large Molecules ◽  
Large Sets ◽  
Molecular Force ◽  
Molecular Force Field ◽  
Initial Force

A program for molecular force field calculations (MOLVIB) has been implemented on a CRAY X-MP computer, in order to test its performance for large molecules. Convergence tests were also performed with large sets of molecules to study how variations in the initial force constants affect the final force field.

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