scholarly journals An extended basis set ab initio study of Li+(H2O)n, n=1–6

1994 ◽  
Vol 100 (7) ◽  
pp. 4981-4997 ◽  
Author(s):  
David Feller ◽  
Eric D. Glendening ◽  
Rick A. Kendall ◽  
Kirk A. Peterson
Keyword(s):  
Ab Initio ◽  
Basis Set ◽  
Ab Initio Study ◽  
Extended Basis

Conformational Preference in CH3, CH2F and CF3 Compounds of 1st and 2nd Row Elements

1986 ◽  
Vol 39 (5) ◽  
pp. 747 ◽  
Author(s):  
E Magnusson
Keyword(s):  
Ab Initio ◽  
Structural Relaxation ◽  
Basis Set ◽  
Ab Initio Study ◽  
Conformational Preference ◽  
Extended Basis

Energy changes and differences in geometries between the staggered and eclipsed conformations of methyl-, fluoromethyl - and trifluoromethyl - substituted compounds have been determined in a systematic ab initio study of compounds of first and second row elements. Geometry-optimized results at extended basis set level obtained on SiH3X, SiH2X-, PH3X+, PH2X, PHX-, SH2X+ and SHX species (X = CH3, CH2F, CF3) are compared with data on the corresponding first row compounds. The structural relaxation accompanying rotation in methyl compounds of second row elements is smaller than it is in compounds of the first row but for X = CF3 the geometrical changes are comparable. However, the relaxation contribution to energy is much smaller in the heavier compounds.

An extended basis set ab initio study of alkali metal cation–water clusters

1995 ◽  
Vol 103 (9) ◽  
pp. 3526-3542 ◽  
Author(s):  
David Feller ◽  
Eric D. Glendening ◽  
David E. Woon ◽  
Martin W. Feyereisen
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Metal Cation ◽  
Water Clusters ◽  
Alkali Metal Cation ◽  
Basis Set ◽  
Ab Initio Study ◽  
Extended Basis

Ab initio fully relativistic molecular calculations: bonding in gold hydride

1986 ◽  
Vol 407 (1833) ◽  
pp. 377-404 ◽  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Gold Atom ◽  
Basis Set ◽  
Minor Role ◽  
Atomic Unit ◽  
Fundamental Vibration ◽  
Free Gold ◽  
Self Consistent Field ◽  
Extended Basis

The electronic structure of gold hydride is investigated by ab initio fully relativistic extended basis set self-consistent field and configuration interaction calculations based on the Dirac equation. The gold 6p orbitals play only a very minor role in the bonding. The ten electrons occupying the 5d orbitals in the free gold atom are significantly affected by the formation of the molecule whose electronic structure exhibits substantial 5d‒6s hybridization. The extended-basis calculations show that relativity shortens the bond length by 0.45 a. u. (1 a. u. (atomic unit) of length = 1 bohr ≈ 0.529177 × 10 ‒10 m), substantially increases the fundamental vibration frequency and doubles the binding energy predicted by using a single determinant wavefunction. The bonding cannot be fully understood by using non-relativistic theory.

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