| | 1 | Author
| MichaelC. Böhm, Rafael Ramírez, Joachim Schulte | Requires cookie* | | | Title
| New Aspects in the Calculation of Electronic Momentum Properties; an All-Quantum Study  | | | | Abstract
| The electronic properties of the CÖHÖ and CaDö molecules have been studied by an all-quantum approach, where the classical and quantum degrees of freedom of the nuclei are taken into ac-count in the evaluation of electronic expectation values. In the all-quantum 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 mani-fold 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, recip-rocal 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, Path-Integral Simulations, ab initio Cal-culations, Electronic Momentum Properties, Finite-Temperature and Isotope Effects | | | |
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| default:Reihe_A/53/ZNA-1998-53a-0038.pdf | | | | Identifier
| ZNA-1998-53a-0038 | | | | Volume
| 53 | |
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