High Order Ab Initio Valence Force Field with Chemical Pattern Based Parameter Assignment

2021 ◽  
Author(s):  
Xudong Yang ◽  
Chengwen Liu ◽  
Pengyu Ren
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
High Order ◽  
Valence Force ◽  
Valence Force Field ◽  
Chemical Pattern

Ab initio generalized valence force field for zeolite modelling 2. Aluminosilicates

1996 ◽  
Vol 209 (1) ◽  
pp. 41-51 ◽  
Author(s):  
Vladimir A.Ermoshin ◽  
Konstantin S. Smirnov ◽  
Daniel Bougeard
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Valence Force ◽  
Valence Force Field

Ab initio generalized valence force field for zeolite modelling. 1. Siliceous zeolites

1996 ◽  
Vol 202 (1) ◽  
pp. 53-61 ◽  
Author(s):  
Vladimir A. Ermoshin ◽  
Konstantin S. Smirnov ◽  
Daniel Bougeard
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Valence Force ◽  
Valence Force Field

A molecular mechanics valence force field for sulfonamides derived by ab initio methods

1991 ◽  
Vol 95 (24) ◽  
pp. 9803-9811 ◽  
Author(s):  
John B. Nicholas ◽  
Robert Vance ◽  
Eric Martin ◽  
Benjamin J. Burke ◽  
A. J. Hopfinger
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Ab Initio Methods ◽  
Valence Force ◽  
Valence Force Field

Das Kraftfeld von SF4 / The Force Field of SF4

1980 ◽  
Vol 35 (9) ◽  
pp. 1137-1142 ◽  
Author(s):  
Wolfgang Sawodny ◽  
Karl Birk ◽  
Karl O. Christe
Keyword(s):  
Experimental Data ◽  
Force Field ◽  
Ab Initio ◽  
Force Constants ◽  
Basis Set ◽  
Valence Force ◽  
Valence Force Field

As it proved impossible, to compute a unique and meaningful General Valence Force Field for SF4 from the known experimental data, this was realized by an ab initio cal­culation using a basis set of 3-3-21 + 1 d G functions for the S-, and 4-21 G functions for the F-atom. The values of the stretching force constants are f (S-Feq): 5.36 mdyn/Å, f(S-Fax): 3.25 mdyn/Å. Problems of assignment of the deformational modes could be settled conclusively.

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