Interaction of an aluminum atom with an alkaline earth atom: Spectroscopic and ab initio investigations of AlCa

1994 ◽  
Vol 101 (7) ◽  
pp. 5441-5453 ◽  
Author(s):  
Jane M. Behm ◽  
Michael D. Morse ◽  
Alexander I. Boldyrev ◽  
Jack Simons
Keyword(s):  
Ab Initio ◽  
Alkaline Earth ◽  
Aluminum Atom ◽  
Alkaline Earth Atom

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

scholarly journals Non-Covalent Interactions Involving Alkaline-Earth Atoms and Lewis Bases B: An ab Initio Investigation of Beryllium and Magnesium Bonds, B···MR2 (M = Be or Mg, and R = H, F or CH3)

Inorganics ◽  
2019 ◽  
Vol 7 (3) ◽  
pp. 35 ◽  
Author(s):  
Ibon Alkorta ◽  
Anthony Legon
Keyword(s):  
Ab Initio ◽  
Lewis Acids ◽  
Alkaline Earth ◽  
Basis Set ◽  
Covalent Bonds ◽  
Lewis Bases ◽  
Complete Basis Set ◽  
Definition Of ◽  
The Individual ◽  
Equilibrium Dissociation

Geometries, equilibrium dissociation energies (De), intermolecular stretching, and quadratic force constants (kσ) determined by ab initio calculations conducted at the CCSD(T)/aug-cc-pVTZ level of theory, with De obtained by using the complete basis set (CBS) extrapolation [CCSD(T)/CBS energy], are presented for the B···BeR2 and B···MgR2 complexes, where B is one of the following Lewis bases: CO, H2S, PH3, HCN, H2O or NH3, and R is H, F or CH3. The BeR2 and MgR2 precursor molecules were shown to be linear and non-dipolar. The non-covalent intermolecular bond in the B···BeR2 complexes is shown to result from the interaction of the electrophilic band around the Be atom of BeR2 (as indicated by the molecular electrostatic potential surface) with non-bonding electron pairs of the base, B, and may be described as a beryllium bond by analogy with complexes such as B···CO2, which contain a tetrel bond. The conclusions for the B···MgR2 series are similar and a magnesium bond can be correspondingly invoked. The geometries established for B···BeR2 and B···MgR2 can be rationalized by a simple rule previously enunciated for tetrel-bonded complexes of the type B···CO2. It is also shown that the dissociation energy, De, is directly proportional to the force constant, kσ, in each B···MR2 series, but with a constant of proportionality different from that established for many hydrogen-bonded B···HX complexes and halogen-bonded B···XY complexes. The values of the electrophilicity, EA, determined from the De for B···BeR2 complexes for the individual Lewis acids, A, reveal the order A = BeF2 > BeH2 > Be(CH3)2—a result that is consistent with the −I and +I effects of F and CH3 relative to H. The conclusions for the MgR2 series are similar but, for a given R, they have smaller electrophilicities than those of the BeR2 series. A definition of alkaline-earth non-covalent bonds is presented.

Cluster properties: AB initio theoretical studies of alkali and alkaline-earth clusters

1985 ◽  
Vol 156 ◽  
pp. A327-A328
Author(s):  
P.S. Bagus ◽  
C.J. Nelin ◽  
C.W. Bauschlicher
Keyword(s):  
Ab Initio ◽  
Alkaline Earth ◽  
Theoretical Studies ◽  
Cluster Properties
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