In this paper several methods including MNDO, multiple scattering Xa and ab initio self-consistent-field MO theories have been used to calculate the minimum energy geometries, force constants, vibrational frequencies,...In this paper several methods including MNDO, multiple scattering Xa and ab initio self-consistent-field MO theories have been used to calculate the minimum energy geometries, force constants, vibrational frequencies, and 11B quadruple coupling constants of B-O polyhedra such as [BO3], [BO4], [OB2]and [OB3]. The results are in good agreement with the experimental and calculated values so far published by other authors.展开更多
Electrodynamics of the one-electron currents due to the circular orbital motion of the electron particle in the hydrogen atom has been examined. The motion is assumed to be induced by the time change of the magnetic f...Electrodynamics of the one-electron currents due to the circular orbital motion of the electron particle in the hydrogen atom has been examined. The motion is assumed to be induced by the time change of the magnetic field in the atom. A characteristic point is that the electric resistance calculated for the motion is independent of the orbit index and its size is similar to that obtained earlier experimentally for the planar free-electron-like structures considered in the integer quantum Hall effect. Other current parameters like conductivity and the relaxation time behave in a way similar to that being typical for metals. A special attention was attached to the relations between the current intensity and magnetic field. A correct reproduction of this field with the aid of the Biot-Savart law became possible when the geometrical microstructure of the electron particle has been explicitly taken into account. But the same microstructure properties do influence also the current velocity. In fact the current suitable for the Biot-Savart law should have a speed characteristic for a spinning electron particle and not that of a spinless electron circulating along the orbit of the original Bohr model.展开更多
Simpler formulas are derived for one-range addition theorems for the integer and noninteger n generalized ex- ponential type orbitals, momentum space orbitals, and hyperspherical harmonics with hyperbolic cosine （GET...Simpler formulas are derived for one-range addition theorems for the integer and noninteger n generalized ex- ponential type orbitals, momentum space orbitals, and hyperspherical harmonics with hyperbolic cosine （GETO HC, GMSO HC, and GHSH HC） in position, momentum and four-dimensional spaces, respectively. The final results are expressed in terms of one-range addition theorems of complete orthonormal sets of Ca-exponential type orbitals, Ca- momentum space orbitals and za-hyperspherical harmonics. We notice that the one-range addition theorems for integer and noninteger n-Slater type orbitals and Gaussian type orbitals in position, momentum and four dimensional spaces are special cases of GETO HC, GMSO HC, and GHSH HC. The theorems presented can be useful in the accurate study of the electronic structure of atomic and molecular systems.展开更多
Using the unsymmetrical one-range addition theorems introduced by one of the authors with the help of complete orthonormal sets of $／varPsi ^／alpha $-exponential type orbitals （$／alpha = 1,0, - 1, - 2,...）$, this...Using the unsymmetrical one-range addition theorems introduced by one of the authors with the help of complete orthonormal sets of $／varPsi ^／alpha $-exponential type orbitals （$／alpha = 1,0, - 1, - 2,...）$, this paper presents the sets of series expansion relations for multicentre nuclear attraction integrals over Slater-type orbitals arising in Hartree--Fock--Roothaan equations for molecules. The final results are expressed through multicentre charge density expansion coefficients and basic integrals. The convergence of the series is tested by calculating concrete cases for arbitrary values of parameters of orbitals.展开更多
The dynamical behavior of real-world phenomena is implausible graphically due to the complexity of mathematical coding. The present article has mainly focused on some one-dimensional real maps’ dynamical behavior irr...The dynamical behavior of real-world phenomena is implausible graphically due to the complexity of mathematical coding. The present article has mainly focused on some one-dimensional real maps’ dynamical behavior irrespective of using coding. In continuation, linear, quadratic, cubic, higher-order, exponential, logarithmic, and absolute value maps have been used to scrutinize their dynamical behavior, including the characteristics of the orbit of points. Dynamical programming software (DPS.exe) will be proposed as a new technique to ascertain the dynamical behavior of said maps. Thus, a mathematician can automatically determine one-dimensional real maps’ dynamical behavior apart from complicated programming code and analytical solutions.展开更多
采用密度泛函理论中的广义梯度近似（DFT/GGA）方法,在PW91/DNP水平上研究了21种2,3-二取代喹唑啉-4（3H）-酮化合物的结构、化学活性和前线轨道.结果表明：此类化合物的能隙Eg大部分都在3.50-3.60 e V之间,其中在喹唑啉环3位上取代甲...采用密度泛函理论中的广义梯度近似（DFT/GGA）方法,在PW91/DNP水平上研究了21种2,3-二取代喹唑啉-4（3H）-酮化合物的结构、化学活性和前线轨道.结果表明：此类化合物的能隙Eg大部分都在3.50-3.60 e V之间,其中在喹唑啉环3位上取代甲氧基苄基,或是在8位上取代甲基,化合物的能隙降低,而且甲氧基在苄基的间位比对位降低得更厉害.通过比较还发现,2,3-二取代喹唑啉-4（3H）-酮化合物对水稻纹枯菌（Rhizoctonia solani bacteria）的杀菌活性与哌啶并噻吩并嘧啶酮衍生物对水稻纹枯菌的杀菌活性相当,而哌啶并噻吩并嘧啶酮衍生物比2,3-二取代喹唑啉-4（3H）-酮化合物对苹果轮纹病（Botryospuaeria gregaria bacteria）杀菌活性好.展开更多
文摘In this paper several methods including MNDO, multiple scattering Xa and ab initio self-consistent-field MO theories have been used to calculate the minimum energy geometries, force constants, vibrational frequencies, and 11B quadruple coupling constants of B-O polyhedra such as [BO3], [BO4], [OB2]and [OB3]. The results are in good agreement with the experimental and calculated values so far published by other authors.
文摘Electrodynamics of the one-electron currents due to the circular orbital motion of the electron particle in the hydrogen atom has been examined. The motion is assumed to be induced by the time change of the magnetic field in the atom. A characteristic point is that the electric resistance calculated for the motion is independent of the orbit index and its size is similar to that obtained earlier experimentally for the planar free-electron-like structures considered in the integer quantum Hall effect. Other current parameters like conductivity and the relaxation time behave in a way similar to that being typical for metals. A special attention was attached to the relations between the current intensity and magnetic field. A correct reproduction of this field with the aid of the Biot-Savart law became possible when the geometrical microstructure of the electron particle has been explicitly taken into account. But the same microstructure properties do influence also the current velocity. In fact the current suitable for the Biot-Savart law should have a speed characteristic for a spinning electron particle and not that of a spinless electron circulating along the orbit of the original Bohr model.
文摘Simpler formulas are derived for one-range addition theorems for the integer and noninteger n generalized ex- ponential type orbitals, momentum space orbitals, and hyperspherical harmonics with hyperbolic cosine （GETO HC, GMSO HC, and GHSH HC） in position, momentum and four-dimensional spaces, respectively. The final results are expressed in terms of one-range addition theorems of complete orthonormal sets of Ca-exponential type orbitals, Ca- momentum space orbitals and za-hyperspherical harmonics. We notice that the one-range addition theorems for integer and noninteger n-Slater type orbitals and Gaussian type orbitals in position, momentum and four dimensional spaces are special cases of GETO HC, GMSO HC, and GHSH HC. The theorems presented can be useful in the accurate study of the electronic structure of atomic and molecular systems.
文摘Using the unsymmetrical one-range addition theorems introduced by one of the authors with the help of complete orthonormal sets of $／varPsi ^／alpha $-exponential type orbitals （$／alpha = 1,0, - 1, - 2,...）$, this paper presents the sets of series expansion relations for multicentre nuclear attraction integrals over Slater-type orbitals arising in Hartree--Fock--Roothaan equations for molecules. The final results are expressed through multicentre charge density expansion coefficients and basic integrals. The convergence of the series is tested by calculating concrete cases for arbitrary values of parameters of orbitals.
文摘The dynamical behavior of real-world phenomena is implausible graphically due to the complexity of mathematical coding. The present article has mainly focused on some one-dimensional real maps’ dynamical behavior irrespective of using coding. In continuation, linear, quadratic, cubic, higher-order, exponential, logarithmic, and absolute value maps have been used to scrutinize their dynamical behavior, including the characteristics of the orbit of points. Dynamical programming software (DPS.exe) will be proposed as a new technique to ascertain the dynamical behavior of said maps. Thus, a mathematician can automatically determine one-dimensional real maps’ dynamical behavior apart from complicated programming code and analytical solutions.
