نتایج جستجو برای: valence bond theory
تعداد نتایج: 859522 فیلتر نتایج به سال:
This paper proposes a new emotional model for Virtual Humans (VHs) in a conversational environment. As a part of a multi-users emotional 3D-chatting system, this paper focus on how to formulate and visualize the flow of emotional state defined by the Valence-ArousalDominance (VAD) parameters. From this flow of emotion over time, we successfully visualized the change of VHs’ emotional state thro...
abstract the influence of cation?? and anion?? interactions on the strength and nature of n…h hydrogen bond has been investigated by quantum chemical calculations in s-triazine…3hf complex. ab initio calculations were performed at mp2/6-311++g(d,p) level of theory. the natural bond orbital (nbo) analysis and the bader’s quantum theory of atoms in molecules (aim) were also used to elucidate t...
Heat conduction in fins and slab bodies, a traditional undergraduate topic, is treated with the Green’s function (GF) method. A variety of boundary conditions and heating conditions are included. Computer programs are described which are designed to improve student learning of the GF method. The programs are available from the author.
This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential...
Static magnetic measurements have been applied for the pressure-induced superconducting state in the P21=m phase of EtMe3P[Pd(dmit)2]2 (Et = C2H5, Me = CH3 and dmit 2 = 1,3-dithiol-2-thione-4,5dithiolate, C3S5 2 ), which exhibits valence bond (VB) ordering with a spin gap at ambient pressure. Evidence for bulk superconductivity is given. The pressure dependence of the transition temperature (Tc...
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