検索結果 5 件
デジタル記事
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- 件名Physical and Theoretical Chemistry
- 参照Quantum chemical approach for positron annih......ion spectra of atoms and molecules ......itronic copper atoms
デジタル記事
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- 参照The Versatile Chemistry of Disile...
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- 要約等<jats:p>The isotropic hype......g constants of the free N(S4) and P(S4) atoms have been eval......igh-level post-Hartree–Fock and density-functional methods. The phosphorus hyp...... both types of methods. With large b......o small values for the phosphorus ato......iment. None of the standard densi......reproduce even the correct sign o......ng. Similarly, the computed hyper......d crucially on the self-consisten......ity-functional theory within the optimized effe......otential (OEP) method. Well-balanced......ets are needed for basis-expansio...... come close to Hartree–Fock or numerical O....... Results from the localized Hartree–Fock and Kr...
- 件名Physical and Theoretical Chemistry General Phy...
- 参照...lization Group Method: Diatomic <sup>2</sup>Σ and V...
紙図書
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- 件名Atoms Hartree-Fock approximation
- 件名（識別子）Atoms Hartree-Fock approximation
デジタル記事
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- 要約等<jats:p>A method for the calculation of the dipole polariz......resented. This method involves the direct calculation of the Hartree—Fock wavefunction of the atom in the presence of the perturbing field. The orbitals are e...... a good fit to the true Hartree—Fock wavefunction. The polarizability is then calculated from the limiting value of α=p/F for F=0, where F is the electric field......ngth, and p is the induced dipole moment.</jats:...
- 件名Physical and Theoretical Chemistry General Phy...
- 参照Challenging Compounds for Calculating Hy......ne Derivatives Theoretical Study on the Electronic Str......ligothiophenes Theoretical Study ......nium Compounds Theoretical Evalua......and effects on the diradical char...... dependence of the second hyperpo......and effects on the diradical char......lear complexes Theoretical study on the second hyperpo......ion Effects on the Third-Order No......lene-1,2-diyl) Theoretical Study ......dependences of the diradical character and the second hyperpo......tionships with their aromaticity/......fer Effects on the Diradical Char......tems Origin of the Enhancement of the Second Hyp...
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