Solids Modeled by ab Initio Crystal Field Methods. 21. Study of the Structure and Vibrational Spectrum ofN,N‘-Dimethylurea in the Gas Phase and in ItsCcCrystal Phase

2000 ◽  
Vol 104 (25) ◽  
pp. 5946-5954 ◽  
Author(s):  
R. Keuleers ◽  
H. O. Desseyn ◽  
B. Rousseau ◽  
C. Van Alsenoy
Keyword(s):  
Vibrational Spectrum ◽  
Ab Initio ◽  
Gas Phase ◽  
Crystal Field ◽  
Field Methods

Solids modeled by ab initio crystal field methods. X. Structure of α‐glycine, β‐glycine, and γ‐glycine using a 15‐molecule cluster

1995 ◽  
Vol 103 (15) ◽  
pp. 6608-6616 ◽  
Author(s):  
Anik Peeters ◽  
C. Van Alsenoy ◽  
A. T. H. Lenstra ◽  
H. J. Geise
Keyword(s):  
Ab Initio ◽  
Crystal Field ◽  
Field Methods

Solids Modeled by ab Initio Crystal-Field Methods. 12. Structure, Orientation, and Position of A-Type Carbonate in a Hydroxyapatite Lattice

1997 ◽  
Vol 101 (20) ◽  
pp. 3995-3998 ◽  
Author(s):  
Anik Peeters ◽  
Erna A. P. De Maeyer ◽  
Christian Van Alsenoy ◽  
Ronald M. H. Verbeeck
Keyword(s):  
Ab Initio ◽  
Crystal Field ◽  
Field Methods ◽  
Structure Orientation

An ab-initio study of crystal field effects: solid-state and gas-phase geometry of acetamide

1989 ◽  
Vol 111 (15) ◽  
pp. 5658-5660 ◽  
Author(s):  
P. Popelier ◽  
A. T. H. Lenstra ◽  
C. Van Alsenoy ◽  
H. J. Geise
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Gas Phase ◽  
Crystal Field ◽  
Ab Initio Study ◽  
Field Effects

Quantum chemical prediction of 2H-pyran vibration spectrum

1990 ◽  
Vol 55 (1) ◽  
pp. 10-20 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Vibrational Spectrum ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Vibration Spectrum ◽  
Equilibrium Geometry ◽  
Heterocyclic Molecule ◽  
Vibrational Transitions ◽  
Correlation Corrections

Ab initio MO optimalization of the 2H-pyran molecule leads to a defined equilibrium geometry of this so far not identified heterocyclic molecule and to a physical justification of its existence. More advanced nonempirical wavefunctions and temperature corrections indicate that heterocyclic molecule I is energetically less stable than non-cyclic isomers II and III. Wavenumbers of fundamental vibrational transitions of heterocycle I and also known (2E)-2,4-pentadienal (IIIb were calculated using 3-21 G wavefunctions. The vibrational spectrum of compound I is predicted on the basis of correlation corrections.

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