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• W2065141922 endingPage "300" @default.
• W2065141922 startingPage "271" @default.
• W2065141922 abstract "We have linked an ab initio approach of the Hartree–Fock (HF) type to the Feynman path integral quantum Monte Carlo (PIMC) formalism in order to study C6H6 and C6D6 under consideration of the quantum character of the nuclei and electrons. The combination of the statistical Monte Carlo approach with an electronic Hamiltonian offers the possibility to study the influence of the quantum and classical (=thermal) nuclear degrees of freedom on electronic expectation values. The PIMC technique has been used to derive the finite-temperature properties of the nuclei of both π rings. We discuss the temperature (T) dependence of the energy of the C6H6 and C6D6 nuclei, their spatial delocalization properties as well as the radial and angular distribution functions. The nuclear configurations generated by the PIMC formalism have been used as input for ab initio HF calculations. Electronic expectation values have been derived as ensemble averages over 6000 different nuclear configurations which are populated in thermal equilibrium. As a result of the large quantum effects of the C6H6 and C6D6 nuclei, we derive ensemble averaged electronic expectation values which differ sizeable from the corresponding single-configuration quantities at the energy minimum. This difference is mainly caused by nuclear quantum effects; thermal degrees of freedom are of minor importance only. The electronic origin of the potential energy part of the total vibrational energy is emphasized. It is largely determined by the raise in the electron–core attraction under the influence of the spatial uncertainty of the nuclei. The all-quantum approach yields a temperature and isotope dependence of bare electronic quantities already in the framework of the Born–Oppenheimer approximation (BOA). The principal findings of the all-quantum study have been used to reconsider certain solid state problems. We mention theoretical difficulties to reproduce Compton profiles and consider metal–insulator transitions of the Mott type as well as superconductivity. On the basis of the present all-quantum results we have to emphasize, that there is no unambiguous justification to adopt an observed isotope shift in the superconducting transition temperature Tc as an indicator of an electron–phonon-coupled superconducting pairing mechanism." @default.
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• W2065141922 date "1998-02-01" @default.
• W2065141922 modified "2023-09-26" @default.
• W2065141922 title "Electrons and nuclei of C6H6 and C6D6; a combined Feynman path integral – ab initio approach" @default.
• W2065141922 cites W1563913076 @default.
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• W2065141922 cites W1965173894 @default.
• W2065141922 cites W1968566579 @default.
• W2065141922 cites W1974816900 @default.
• W2065141922 cites W1979434283 @default.
• W2065141922 cites W1980436136 @default.
• W2065141922 cites W1983544275 @default.
• W2065141922 cites W1985987075 @default.
• W2065141922 cites W1986627231 @default.
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• W2065141922 cites W2016345121 @default.
• W2065141922 cites W2022950330 @default.
• W2065141922 cites W2024889819 @default.
• W2065141922 cites W2025393575 @default.
• W2065141922 cites W2026439125 @default.
• W2065141922 cites W2027223143 @default.
• W2065141922 cites W2037627229 @default.
• W2065141922 cites W2045912147 @default.
• W2065141922 cites W2046001409 @default.
• W2065141922 cites W2050443617 @default.
• W2065141922 cites W2052314650 @default.
• W2065141922 cites W2052532342 @default.
• W2065141922 cites W2053702400 @default.
• W2065141922 cites W2055753420 @default.
• W2065141922 cites W2056760934 @default.
• W2065141922 cites W2057458843 @default.
• W2065141922 cites W2060871744 @default.
• W2065141922 cites W2066910885 @default.
• W2065141922 cites W2072766126 @default.
• W2065141922 cites W2082126034 @default.
• W2065141922 cites W2083268880 @default.
• W2065141922 cites W2087921053 @default.
• W2065141922 cites W2089133608 @default.
• W2065141922 cites W2089250395 @default.
• W2065141922 cites W2090099030 @default.
• W2065141922 cites W2090284795 @default.
• W2065141922 cites W2093656284 @default.
• W2065141922 cites W2096383863 @default.
• W2065141922 cites W2100714047 @default.
• W2065141922 cites W2123059108 @default.
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• W2065141922 cites W2168277633 @default.
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• W2065141922 doi "https://doi.org/10.1016/s0301-0104(97)00309-1" @default.
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