 1  Author
 MichaelC. Böhm, Rafael Ramírez, Joachim Schulte  Requires cookie*   Title
 New Aspects in the Calculation of Electronic Momentum Properties; an AllQuantum Study    Abstract
 The electronic properties of the CÖHÖ and CaDö molecules have been studied by an allquantum approach, where the classical and quantum degrees of freedom of the nuclei are taken into account in the evaluation of electronic expectation values. In the allquantum approach suggested a Feynman path integral Monte Carlo (PIMC) formalism has been linked to an electronic ab initio Hamiltonian. The electronic expectation values have been calculated as averages over the manifold of nuclear configurations populated in thermal equilibrium. This theoretical setup leads to electronic expectation values that depend on the temperature and on the mass of the nuclei. The ensemble averaged electronic properties differ sizeably from the results derived on the basis of a single nuclear configuration of minimum energy. This behaviour should have physical implications for the theoretical calculation of electronic momentum properties such as Compton profiles, reciprocal form factors, etc. We describe an error source in the theoretical determination of electronic momentum properties which has not been commented so far.   
Reference
 Z. Naturforsch. 53a, 38—4 (1998); received November 22 1997   
Published
 1998   
Keywords
 Quantum Properties of Nuclei and Electrons, PathIntegral Simulations, ab initio Calculations, Electronic Momentum Properties, FiniteTemperature and Isotope Effects   
Similar Items
 Find   DEBUG INFO
    TEIXML for
 default:Reihe_A/53/ZNA199853a0038.pdf    Identifier
 ZNA199853a0038    Volume
 53  
