Zobrazeno 1 - 10
of 288
pro vyhledávání: '"Toshikatsu Koga"'
Autor:
Toshikatsu Koga
Publikováno v:
Journal of Mathematical Chemistry. 52:966-976
The shell density approximation to the electron-pair radial density of atoms is applied to the inner \(D_ (r)\) densities, which are two components of the single-electron density \(D(r)\). The inner and outer densities are found to be expressed by pr
Publikováno v:
Journal of Chemical Physics; 4/1/2004, Vol. 120 Issue 13, p5938-5945, 8p, 8 Charts
Autor:
Takeshi Noro, Jozef, Masahiro Sekiya, Jozef, You Osanai, Jozef, Eisaku Miyoshi, Toshikatsu Koga
Publikováno v:
Journal of Chemical Physics; 9/8/2003, Vol. 119 Issue 10, p5142, 7p, 7 Charts
Autor:
Toshikatsu Koga
Publikováno v:
Computational and Theoretical Chemistry. 1017:37-40
Applying a property of the conditional probability density function, we report that good approximations to the electron shell densities can be extracted from the total electron-pair density of atoms. Numerical tests on the 53 atoms He through Xe show
Autor:
Toshikatsu Koga
Publikováno v:
Computational and Theoretical Chemistry. 991:102-106
The short-range behavior of several electron-pair densities is reported to be governed in common by a quantity ρ 2 (0, 0), which is a special value at the origin r 1 = r 2 = 0 of the spherically averaged two-electron density function ρ 2 ( r 1 , r
Autor:
Toshikatsu Koga, Masahiro Sekiya
Publikováno v:
Journal of Mathematical Chemistry. 48:988-1000
We introduce and discuss a generalized electron-pair radial density function G(q; a) that represents the probability density for the electron-pair radius |r1+ar2| to be q, where a is a real-valued parameter. The density function G(q; a) is a projecti
Autor:
Toshikatsu Koga
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 947:115-118
Discussed are physical implications of two sets of moments 〈 s n 〉 and 〈 t n 〉 associated with the electron-pair radial sum S ( s ) and difference T ( t ) densities. The first moments 〈 s 〉 and 〈 | t | 〉 are equivalent to the sum 〈
Autor:
Toshikatsu Koga, Hisashi Matsuyama
Publikováno v:
Journal of Computational and Applied Mathematics. 233(6):1584-1589
The one-electron radial density function D(r) has recently been found to be separable into inner D(r) radial density functions. The inner D(r) densities are studied for 28 singly-excited 1snl singlet and triplet states (0≤l(r) are discussed within
Publikováno v:
Chemical Physics Letters. 481:229-233
For 36 atoms from K to Xe, compact relativistic Gaussian-type function basis sets are developed in a segmented contraction form: ( 843 2 / 74 / 7 ) for the third row atoms and ( 843 3 / 743 / 74 ) for the fourth row atoms. Spin-free relativistic effe
Autor:
Masahiro Sekiya, Toshikatsu Koga
Publikováno v:
Theoretical Chemistry Accounts. 122:115-118
The antisymmetric property of many-electron wave functions results in the well-known Fermi hole, which implies that any two electrons with the same spin cannot be at the same point in space. We here point out that for certain types of antisymmetric w