Ab Initio Molecular Orbital Studies of the Structure and Stability of the BeAl2F8 Complex

2009 ◽  
Vol 22 (S16) ◽  
pp. 285-291
Author(s):  
L. A. Curtiss ◽  
A. Heinricher
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Structure And Stability

Structure and stability of various (C2,H5,Ge)+ ions: an ab initio molecular orbital study

1993 ◽  
Vol 97 (19) ◽  
pp. 4945-4950 ◽  
Author(s):  
Paola Antoniotti ◽  
Paola Benzi ◽  
Felice Grandinetti ◽  
Paolo Volpe
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Structure And Stability ◽  
Molecular Orbital Study ◽  
Orbital Study

A pairwise additivity scheme for conformational energies of substituted ethanes

1975 ◽  
Vol 343 (1632) ◽  
pp. 1-10 ◽  
Keyword(s):  
Large Deviations ◽  
Ab Initio ◽  
Dihedral Angle ◽  
Molecular Orbital ◽  
Methyl Groups ◽  
Molecular Orbital Calculations ◽  
Linear Combinations ◽  
Strongly Interacting ◽  
Conformational Energies

Ab initio molecular orbital calculations are used to explore additivity in the conformational energies of poly-substituted ethanes in terms of conformational energies of ethane and appropriate mono- and 1,2-di-substituted derivatives. Such relations would allow complex calculations for poly-substituted ethanes to be replaced by much simpler ones on a small number of parent molecules. General expressions for the linear combinations are derived from the assumption that interactions between vicinal substituents are pairwise additive and depend only on the vicinal dihedral angle. The additivity scheme is tested for 15 ethanes, di-, tri- or tetrasubstituted by cyano and methyl groups and for a smaller number of fluoroethanes. Additivity applies to within 0.1- 0.3 k J mol -1 in the methylethanes and mostly to within about 0.7- 0.8 kJ mol -1 in cyanoethanes. Large deviations are found among the geminally substituted fluoroethanes. It is suggested that the additivity approximation is most successful in the absence of strongly interacting geminal groups. Predictions are made of conformational energies of ten hexa(cyano- and methyl-) substituted ethanes.

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability
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