Activity wave theory

From the data and analyses presented, and the comparison with the nonlocal d-wave theory of Ref. 10, it is clear that there is no evidence in any of the /u+SR data for d-wave pairing. All of the data are, however, completely consistent with temperature-activated vortex de-pinning that masks an under-... 

R 638 C. Yamamoto and Y. Okamoto, Optically Active Polymers for Chiral Separation , Bull. Chem. Soc. Jpn., 2004,77,227 R 639 S. Yamamoto, Recent Progress of the Low-Dimensional Spin-Wave Theory , Los Alamos National Laboratory, Preprint Archive, Condensed Matter, Avail. URL http //xxx. lanl. gov/pdf/cond-mat/0310004 R 640 N. Yamasaki and J. Masamoto, Novel Reaction between Cyclic Formal and Ethylene Oxide , J. Polym. ScL, A, 2004,42,520 R 641 C. Yang, G. S. Jas and K. Kuczera, Structure, Dynamics and Interactions with Kinase Targets Computer Simulations of Calmodulin , Biochim. Biophys. Acta, 2004,1697,289... 

Alas, there is no method allowing the calcnlation of the wave function dining a molecular cohision, although we use approximate methods, of which the most advanced is the Eyring s activated complex theory. 

In practice, each CSF is a Slater determinant of molecular orbitals, which are divided into three types inactive (doubly occupied), virtual (unoccupied), and active (variable occupancy). The active orbitals are used to build up the various CSFs, and so introduce flexibility into the wave function by including configurations that can describe different situations. Approximate electronic-state wave functions are then provided by the eigenfunctions of the electronic Flamiltonian in the CSF basis. This contrasts to standard FIF theory in which only a single determinant is used, without active orbitals. The use of CSFs, gives the MCSCF wave function a structure that can be interpreted using chemical pictures of electronic configurations [229]. An interpretation in terms of valence bond sti uctures has also been developed, which is very useful for description of a chemical process (see the appendix in [230] and references cited therein). 

Thus the photochemical combination of hydrogen and chlorine over the longer of the wave-lengths to which it is sensitive appears to illustrate Tolman s theory in its simplest form, the influence of temperature being in an important part its effect on the absorption of light by the photo-chemically active constituent. 

The fundamental scattering mechanism responsible for ROA was discovered by Atkins and Barron (1969), who showed that interference between the waves scattered via the polarizability and optical activity tensors of the molecule yields a dependence of the scattered intensity on the degree of circular polarization of the incident light and to a circular component in the scattered light. Barron and Buckingham (1971) subsequently developed a more definitive version of the theory and introduced a definition of the dimensionless circular intensity difference (CID),... 

Density functional theory, direct molecular dynamics, complete active space self-consistent field (CASSCF) technique, non-adiabatic systems, 404-411 Density operator, direct molecular dynamics, adiabatic systems, 375-377 Derivative couplings conical intersections, 569-570 direct molecular dynamics, vibronic coupling, conical intersections, 386-389 Determinantal wave function, electron nuclear dynamics (END), molecular systems, final-state analysis, 342-349 Diabatic representation ... 

The wave function for the electronic structure can in principle be any of the constructions employed in electronic structure theory. The preferred choice in this context is a wave functions that can be classified as single and multi-configurational, and for the latter type only complete active space (CAS) wave... 

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