1,720,989 research outputs found
VIBROROTATIONAL ANALYSIS OF SI2C FROM AN ABINITIO POTENTIAL-ENERGY SURFACE - A COMPARISON BETWEEN PERTURBATIVE AND VARIATIONAL-METHODS
No full textDIRECT CATALYTIC EFFECT AND FINE MODULATION OF SOLVENT IN THE KETO-ENOL ISOMERIZATION OF AMIDES
No full textA Theoretical Characterization of the Structure, Formation Enthalpy and Fluxional Behavior of B2H6 and AlBh6
No full textA comprehensive study of the binary association complexes B2H6 and AlBH6 has been performed by ab initio molecular orbital theory. Reliable formation enthalpies can be computed only be extended basis sets and a reasonably complete account of correlation. The greater stability towards neutral dissociation of AlBH6 with respect to B2H6 obtained at the Hartree-Fock level employing the 6-21G* basis set (ap 10 kcal/mol) is reduced to only ap 2 kcal/mol when the basis set is sufficiently saturated and correlation energy properly included. The value of the activation energy for hydrogen scrambling in AlBH6 is much less sensitive to the method used, although correlation still plays a significant rôle reducing the potential energy barrier from 11.4 to 7.7 kcal/mol
CLUSTER MODEL STUDY OF THE CHEMISORPTION OF ATOMIC-HYDROGEN ON THE BASAL-PLANE OF GRAPHITE
No full textABINITIO PSEUDOPOTENTIAL STUDY OF THE FLUXIONAL BEHAVIOR IN TETRAHYDROBORATE COMPLEXES - MANY-BODY CONTRIBUTIONS TO THE ENERGY BARRIERS OF NABH4, ALH2BH4, AND GAH2BH4
No full textSTRUCTURAL AND ELECTRONIC ORIGIN OF THE CONFORMATIONAL BEHAVIOR OF BIPHENYL-LIKE ALPHA-DIIMINE LIGANDS - A THEORETICAL-STUDY
No full textPROTOMERIC EQUILIBRIA IN THE GROUND AND EXCITED-STATES OF 2-PYRIDONE - A SEMIEMPIRICAL STUDY INCLUDING SOLVENT EFFECTS
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X-ALPHA LOCAL SPIN-DENSITY CALCULATIONS OF THE 1-1 HYDROGEN-BONDED COMPLEXES FORMED BY WATER, AMMONIA, AND HYDROGEN-FLUORIDE
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