<Emphasis Type="Italic">N</Emphasis>-dependence of electronic energies in atoms and molecules: Mulliken and exponential interpolations

The unphysical artifact of the Mulliken (parabolic) interpolation of the dependence of the electronic energy of atoms and molecules on the system average number of electrons N is identified. To remedy this shortcoming a smooth exponential interpolation between the energies of the neutral system, its cation and anion is suggested. The trends exhibited by the associated electronegativity and chemical hardness scales are examined.     

Internal orbitally resolved charge sensitivity analysis

The intramolecular (internal) charge sensitivity analysis (ICSA ) is presented in the molecular orbital (MO ) resolution, with diagonal idempotency constraints being imposed on the MO occupations, n, which can then be considered as independent electron population variables of the system for the assumed fixed shapes of MOS . The standard closed-shell (C.S.) SCF MO framework is adopted with the energy function E(n) approximated by the average energy of a configuration expression to cover fractional MO occupations. The components of the gradient of the auxiliary energy function, including the constraint terms, with respect to n, identified as negative MO internal electron potentials, vanish identically for the ground-state c.s. configuration, whereas their responses to hypothetical intramolecular charge displacements assure the system stability. An application of the ICSA to the iterative SCF procedure is suggested. Illustrative results for the water molecule are reported and general properties of molecular normal orbitals (eigenvectors of the hardness matrix) are discussed. © 1992 John Wiley & Sons, Inc.     

HL-2M 装置电子回旋共振加热及电流驱动系统设计与研制进展

根据 HL-2M 装置物理实验加热的需求,完成了总功率为 8MW 的电子回旋共振加热及电流驱动 (ECRH/ECCD)系统设计,开展了波源、传输及天线等关键部件研制。8MW ECRH/ECCD 系统,由 8 套 105GHz/  1MW/3s 波源系统、8 条内径为 63.5mm 的真空传输线及三套极向实时可控的发射天线构成。目前,已完成 ECRH/ECCD 系统关键部件研制及其相关的桌面与高功率性能测试。测试结果表明,微波源回旋管输出微波功率 达到1MW/3s,在真空度为 10^‒2Pa 的过模波纹圆波导传输线中能低耗稳定传输,发射天线极向全量程角度转动响 应时间在 50ms 以内。      

On probability flow descriptors in position and momentum spaces

The current density concepts of the position and momentum probability distributions are examined and the associated continuity equations are explored. The modified flow measure in the momentum-space is introduced in terms of which the nonclassical (current-related) functionals of the entropy/information content in quantum states assume forms isomorphic with the corresponding position-space expressions, when expressed in terms of the state modulus (density) and phase (current) degrees-of-freedom. These concepts are illustrated for the stationary states as well as the plane waves and wave packets of the free particle.