منابع مشابه
Spinning around in Transition-Metal Chemistry.
The great diversity and richness of transition metal chemistry, such as the features of an open d-shell, opened a way to numerous areas of scientific research and technological applications. Depending on the nature of the metal and its environment, there are often several energetically accessible spin states, and the progress in accurate theoretical treatment of this complicated phenomenon is p...
متن کاملMultiresolution Quantum Chemistry in Multiwavelet Bases
A multiresolution solver is presented for all-electron Hartree-Fock and Kohn-Sham equations for general polyatomic molecules. The distinguishing features of our numerical solver are that the basis error is eliminated within a user-specified precision, the computational cost of applying operators scales linearly with the number of parameters in a correct physical sense, and the equations are sol...
متن کاملGeneralized Spin Bases for Quantum Chemistry and Quantum Information1
Symmetry adapted bases in quantum chemistry and bases adapted to quantum information share a common characteristics: both of them are constructed from subspaces of the representation space of the group SO(3) or its double group (i.e., spinor group) SU(2). We exploit this fact for generating spin bases of relevance for quantum systems with cyclic symmetry and equally well for quantum information...
متن کاملMultiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange.
In a previous study we reported an efficient, accurate multiresolution solver for the Kohn-Sham self-consisitent field (KS-SCF) method for general polyatomic molecules. This study presents an efficient numerical algorithm to evalute Hartree-Fock (HF) exchange in the multiresolution SCF method to solve the HF equations. The algorithm employs fast integral convolution with the Poission kernel in ...
متن کاملSchiff bases: a short survey on an evergreen chemistry tool.
The review reports a short biography of the Italian naturalized chemist Hugo Schiff and an outline on the synthesis and use of his most popular discovery: the imines, very well known and popular as Schiff Bases. Recent developments on their "metallo-imines" variants have been described. The applications of Schiff bases in organic synthesis as partner in Staudinger and hetero Diels-Alder reactio...
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ژورنال
عنوان ژورنال: Science
سال: 2008
ISSN: 0036-8075,1095-9203
DOI: 10.1126/science.322.5907.1437c