scholarly journals Ab initio model potential study of the equilibrium geometry of alkaline earth dihalides: MX2 (M=Mg, Ca, Sr, Ba; X=F, Cl, Br, I)

1991 ◽  
Vol 94 (5) ◽  
pp. 3762-3773 ◽  
Author(s):  
Luis Seijo ◽  
Zoila Barandiarán ◽  
Sigeru Huzinaga
Keyword(s):  
Ab Initio ◽  
Alkaline Earth ◽  
Model Potential ◽  
Equilibrium Geometry ◽  
Potential Study

scholarly journals Ab initio model potential study of pressure effects on K2NaGaF6:Cr3+

1993 ◽  
Vol 98 (5) ◽  
pp. 4041-4046 ◽  
Author(s):  
Luis Seijo ◽  
Zoila Barandiarán ◽  
Lars G. M. Pettersson
Keyword(s):  
Ab Initio ◽  
Model Potential ◽  
Pressure Effects ◽  
Potential Study

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.

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High-Level ab Initio Procedures

2003 ◽  
Vol 107 (29) ◽  
pp. 5617-5630 ◽  
Author(s):  
Michael B. Sullivan ◽  
Mark A. Iron ◽  
Paul C. Redfern ◽  
Jan M. L. Martin ◽  
Larry A. Curtiss ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Oxides ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Heats Of Formation ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides ◽  
High Level

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations

1981 ◽  
Vol 36 (11) ◽  
pp. 1246-1252 ◽  
Author(s):  
Michael H. Palmer ◽  
Isobel Simpson ◽  
J. Ross Wheeler
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Molecular Orbital Calculations ◽  
Methyl Derivatives

The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.

Ab initio calculation of the equilibrium geometry and the 13C, 17O and 27A1 NMR chemical shielding tensors of the system Al3+/CO

1982 ◽  
Vol 72 (1-2) ◽  
pp. 155-159 ◽  
Author(s):  
Th. Weller ◽  
W. Meiler ◽  
A. Michael ◽  
H.J. Köhler ◽  
H. Lischka ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Equilibrium Geometry ◽  
Chemical Shielding ◽  
Shielding Tensors

A systematic ab initio study of the equilibrium geometry and vibrational wave numbers of bismuthine

2004 ◽  
Vol 120 (22) ◽  
pp. 10404-10413 ◽  
Author(s):  
Jürgen Breidung ◽  
Walter Thiel ◽  
Detlev Figgen ◽  
Hermann Stoll
Keyword(s):  
Ab Initio ◽  
Equilibrium Geometry ◽  
Ab Initio Study ◽  
Wave Numbers
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