نتایج جستجو برای: valence bond theory
تعداد نتایج: 859522 فیلتر نتایج به سال:
The EtMe(3)P and EtMe(3)Sb triangular organic salts are distinguished from other Pd[(dmit)(2)] based salts, as they display valence bond and no long-range order, respectively. Under pressure, a superconducting phase is revealed in EtMe(3)P near the boundary of valence bond order. We use slave-rotor theory with an enlarged unit cell to study competition between uniform and broken translational s...
An equation relating the strength (bondforming power) of an spd hybrid bond orbital to the angles it makes with other bond orbitals is formulated and applied in the discussion of the structures of transition-metal carbonyls and other substances by the valence-bond method. The rather simple theory gives results that agree well with those obtained by the complicated and laborious calculation of s...
Motivated by numerical evidence of the valence-bond ground state of the two-dimensional Heisenberg pyrochlore lattice, we argue using a t-J model that it evolves under doping into novel phases characterized by superconductivity coexisting with the underlying valence-bond solid order. A fermionic mean-field theory supplemented by exact diagonalization results provide strong arguments in favor of...
Using the formulas and techniques developed in Papers I and II of this series, the recently developed second-order perturbation theory based on a valence bond self-consistent field reference function (VBPT2) has been extended by using the internally contracted correction wave function. This ansatz strongly reduces the size of the interaction space compared to the uncontracted wave function and ...
Computer programs have been developed to calculate track parameters and to plot track openings and wall pro$les. The programs are based on equations derived for three-dimensional consideration of track development. All possible cases of track openings and wall pro$les are obtainable from these equations. Results are given for lengths of major and minor axes, track depths and surface areas of tr...
Trends in the singlet-triplet state-splittings of substituted carbenes are found to be reproduced accurately with a very simple level of ab initio theory. The minimum balanced description, GVB( 1 /2), with a simple basis set yields singlet-triplet gaps that correlate linearly with available accurate values. This linear relationship is exploited to predict the state-splitting for the remaining m...
Computer programs such as MUSIC V or CSOUND lead to a huge number of sound examples, either in the synthesis or in the processing domain. The translation of such algorithms to real-time programs such as MAX-MSP allows these digitally created sounds to be used effectively in performance. This includes interpretation, expressivity, or even improvisation and creativity. This particular bias of our...
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