Comment on "Quasirelativistic theory equivalent to fully relativistic theory" [J. Chem. Phys. 123, 241102 (2005)].
نویسنده
چکیده
The connection between the exact quasirelativistic approach developed in the title reference [W. Kutzelnigg and W. Liu, J. Chem. Phys. 123, 241102 (2005)] and the method of elimination of the small component in matrix form developed previously by Dyall is explicitly worked out. An equation that links Hermitian and non-Hermitian formulations of the exact quasirelativistic theory is derived. Besides establishing a kinship between the existing formulations, the proposed equation can be employed for the derivation of new formulations of the exact quasirelativistic theory.
منابع مشابه
Comment on "Contact conditions for the charge in the theory of the electrical double layer" [J. Chem. Phys. 123, 234705 (2005)].
In this paper, from the Born-Green-Yvon equations of the liquid-state theory, we derive a general expression for the charge-density contact value at charged interfaces. This relation is discussed, in particular, for symmetrical electrolytes. We emphasize an essential coupling between the electric properties and the density profile. Limiting behavior at small and large charges at the interface i...
متن کاملComment on "Dynamic ion association in aqueous solutions of sulfate" [J. Chem. Phys. 123, 034508 (2005)].
The "dynamic exchange" model of ion association proposed by Watanabe and Hamaguchi, [J. Chem. Phys.123, 034508 (2005)] for aqueous solutions of MgSO4 is shown to be inconsistent with the extensive information available from Raman, relaxation, and thermodynamic studies, all of which can be explained by the Eigen equilibrium model.
متن کاملComment on “ Nested stochastic simulation algorithm for chemical kinetic systems with disparate rates ” [ JCP 123 , 194107 ( 2005 ) ]
The slow-scale stochastic simulation algorithm (ssSSA) proposed in [J. Chem. Phys. 122, 014116 (2005)] and the nested stochastic simulation algorithm (nSSA) proposed in [J. Chem. Phys. 123,194107 (2005)] are closely related approximate simulation procedures aimed at speeding up the stochastic simulation of stiff chemical systems, i.e., systems that evolve through fast and slow dynamical modes w...
متن کاملQuasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts
Calculations for 125Te magnetic shielding constants and chemical shifts were carried out using a quasirelativistic Hamiltonian including the spin-free relativistic, oneand two-electron spin–orbit, and relativistic magnetic interaction terms. For the tellurium-containing series Te(CH3)2, TeH2, TeF6, Te(CH3)4, and Te(CH3)2Cl2, the relativistic effects amounted to as much as 1300 ppm and were very...
متن کاملHyperspherical coordinates in ab-initio reactive scattering: triatomics, tetraatomics, and beyond
The properties of row-orthogonal hyperspherical coordinates and their associated hamiltonians for triatomic and tetraatomic chemical reactions will be reviewed and recent advances for pentaatomic systems will be given. References 1. A. Kuppermann, in Advances in Molecular Vibrations and Collision Dynamics, J. Bowman, ed. (JAI, Greenwich, CT, 1994); Vol. 2B, pp 117-186 2. A. Kuppermann, J. Phys....
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- The Journal of chemical physics
دوره 125 10 شماره
صفحات -
تاریخ انتشار 2006