A new method of formulating dyadic (Green's) functions in lossless,reciprocal and unbounded chiral medium was presented.Based on Helmholtz theorem and the non-divergence and irrotational splitting of dyadic Dirac ...A new method of formulating dyadic (Green's) functions in lossless,reciprocal and unbounded chiral medium was presented.Based on Helmholtz theorem and the non-divergence and irrotational splitting of dyadic Dirac delta-function was this method, the electrical vector dyadic (Green's) function equation was first decomposed into the non-divergence electrical vector dyadic (Green's) function equation and irrotational electrical vector dyadic (Green's) function equation,and then (Fourier's) transformation was used to derive the expressions of the non-divergence and irrotational component of the spectral domain electrical dyadic (Green's) function in chiral media.It can avoid having to use the wavefield decomposition method and dyadic (Green's) function eigenfunction expansion technique that this method is used to derive the dyadic (Green's) functions in chiral media.展开更多
In this work, the total energies of doubly excited states (<em>ns</em><sup>2</sup>) <sup>1</sup>S<sup>e</sup>, (<em>np</em><sup>2</sup>) <sup&...In this work, the total energies of doubly excited states (<em>ns</em><sup>2</sup>) <sup>1</sup>S<sup>e</sup>, (<em>np</em><sup>2</sup>) <sup>1</sup>D<sup>e</sup>, (<em>nd</em><sup>2</sup>) <sup>1</sup>G<sup>e</sup>, (<em>nf</em><sup>2</sup>) <sup>1</sup>I<sup>e</sup>, (<em>ng</em><sup>2</sup>) <sup>1</sup>K<sup>e</sup>, and (<em>nh</em><sup>2</sup>) <sup>1</sup>M<sup>e</sup> of the helium isoelectronic sequence with Z ≤ 10 are calculated in the framework of the variational method of the Screening Constant by Unit Nuclear Charge (SCUNC). These calculations are performed using a new wavefunction correlated to Hylleraas-type. The possibility of using the SCUNC method in the investigation of high-lying Doubly Excited States(DES) in two-electron systems is demonstrated in the present work in the case of the (<em>nl</em><sup>2</sup>) <sup>1</sup><em>L</em><sup><span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;"><em>π</em></span></span></span></sup> doubly excited states, where accurate total energies are tabulated up to <em>n</em> = 20. All the results obtained in this paper are in agreement with the values of the available literature and may be useful for future experimental and theoretical studies on the doubly excited (<em>nl</em><sup>2</sup>) <sup>1</sup><em>L</em><sup><span style="white-space:nowrap;"><span style="white-space:nowrap;"><em>π</em></span></span></sup> states of two-electron systems.展开更多
Based on the density functional theory and partitioning the molecular electron density ρ(r) into atomic electronic densities and bond electronic densities,the expressions of the total molecular energy and the "e...Based on the density functional theory and partitioning the molecular electron density ρ(r) into atomic electronic densities and bond electronic densities,the expressions of the total molecular energy and the "effective electronegativity" of an atom or a bond in a molecule are obtained.The atom bond electronegativity equalization model is then proposed for the direct calculation of the total molecular energy and the charge distribution of large molecules.Practical calculations show that the atom bond electronegativity equalization model can reproduce the corresponding ab initio values of the total molecular energies and charge distributions for a series of large molecules with a very satisfactory accuracy.展开更多
文摘A new method of formulating dyadic (Green's) functions in lossless,reciprocal and unbounded chiral medium was presented.Based on Helmholtz theorem and the non-divergence and irrotational splitting of dyadic Dirac delta-function was this method, the electrical vector dyadic (Green's) function equation was first decomposed into the non-divergence electrical vector dyadic (Green's) function equation and irrotational electrical vector dyadic (Green's) function equation,and then (Fourier's) transformation was used to derive the expressions of the non-divergence and irrotational component of the spectral domain electrical dyadic (Green's) function in chiral media.It can avoid having to use the wavefield decomposition method and dyadic (Green's) function eigenfunction expansion technique that this method is used to derive the dyadic (Green's) functions in chiral media.
文摘In this work, the total energies of doubly excited states (<em>ns</em><sup>2</sup>) <sup>1</sup>S<sup>e</sup>, (<em>np</em><sup>2</sup>) <sup>1</sup>D<sup>e</sup>, (<em>nd</em><sup>2</sup>) <sup>1</sup>G<sup>e</sup>, (<em>nf</em><sup>2</sup>) <sup>1</sup>I<sup>e</sup>, (<em>ng</em><sup>2</sup>) <sup>1</sup>K<sup>e</sup>, and (<em>nh</em><sup>2</sup>) <sup>1</sup>M<sup>e</sup> of the helium isoelectronic sequence with Z ≤ 10 are calculated in the framework of the variational method of the Screening Constant by Unit Nuclear Charge (SCUNC). These calculations are performed using a new wavefunction correlated to Hylleraas-type. The possibility of using the SCUNC method in the investigation of high-lying Doubly Excited States(DES) in two-electron systems is demonstrated in the present work in the case of the (<em>nl</em><sup>2</sup>) <sup>1</sup><em>L</em><sup><span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;"><em>π</em></span></span></span></sup> doubly excited states, where accurate total energies are tabulated up to <em>n</em> = 20. All the results obtained in this paper are in agreement with the values of the available literature and may be useful for future experimental and theoretical studies on the doubly excited (<em>nl</em><sup>2</sup>) <sup>1</sup><em>L</em><sup><span style="white-space:nowrap;"><span style="white-space:nowrap;"><em>π</em></span></span></sup> states of two-electron systems.
文摘Based on the density functional theory and partitioning the molecular electron density ρ(r) into atomic electronic densities and bond electronic densities,the expressions of the total molecular energy and the "effective electronegativity" of an atom or a bond in a molecule are obtained.The atom bond electronegativity equalization model is then proposed for the direct calculation of the total molecular energy and the charge distribution of large molecules.Practical calculations show that the atom bond electronegativity equalization model can reproduce the corresponding ab initio values of the total molecular energies and charge distributions for a series of large molecules with a very satisfactory accuracy.
