Close-coupling channels

The close-coupling equations are also applicable to electron-molecule collision but severe computational difficulties arise due to the large number of rotational and vibrational channels that must be retained in the expansion for the system wavefiinction. In the fixed nuclei approximation, the Bom-Oppenlieimer separation of electronic and nuclear motion pennits electronic motion and scattering amplitudes f, (R) to be detemiined at fixed intemuclear separations R. Then in the adiabatic nuclear approximation the scattering amplitude for ... 

The size of the entire monolith converter varies for individual applications (from small close-coupled ones in passenger cars to large ones in heavy-duty trucks) to meet similar space velocities and conversions for differently sized engines. However, cross-sectional channel density around 400 cpsi, diameter... 

Theory. The theory of collision-induced absorption profiles of systems with anisotropic interaction [43, 269] is based on Arthurs and Dalgamo s close coupled rigid rotor approximation [10]. Dipole and potential functions are approximated as rigid rotor functions, thus neglecting vibrational and centrifugal stretching effects. Only the H2-He and H2-H2 systems have been considered to date, because these have relatively few channels (i.e., rotational levels of H2 to be accounted for in the calculations). The... 

Quantally, this problem is in the usual close-coupled equations category. For analysis of product angular distributions, it seem reasonable that a two-state analysis might suffice, provided that the different product channels are not strongly coupled themselves and that the absorption into channels other than the one considered is weak. 

To capture the essence of the Feshbach resonance phenomenon, we will need to understand what happens to the ground vibrational state 4>o(R) of the ground electronic state, also depicted in Figure 1.13, because of the interaction with the continuum of states excited electronic state. The physical process described above can be formulated as a two coupled channels problem where the solution irg(R) in the closed channel (the ground state) depends on the solution ire(R) in the open channel (the excited state) and vice-versa. The coupled Schrodinger equations read... 

The natural choice of the reaction coordinate R, mentioned just before Section 3.1, for describing the channels with the asymptotic arrangement A -(- B is the distance between the centers of mass of A and B. This defines the conceptually simplest set of close-coupling equations. However, the corresponding potential matrix elements Vn,/(R) are difficult to interpret since many channels are coupled to each other strongly in general. Thus, no single potential is expected to predict the physics of the processes under consideration. 

This coupling potential is smooth everywhere, which allows numerical calculations with high precision. There is no nonadiabatic coupling since the basis functions [0< )( 2C) are independent of p in each sector. The solution I Wf/o, 2C) is connected smoothly, in principle, from sector to sector by a unitary frame transformation from the /th set of channels to the (/ + l)st set [97-99]. The coordinate system is transformed from the hyperspherical to the Jacobi coordinates at some large p, beyond which the conventional close-coupling equations are employed for determining the asymptotic form of the wavefunction appropriate for the scattering boundary condition [100]. 

The results of HSCC calculations have proved much more rapid convergence with the number of coupled channels than the conventional close-coupling equations in terms of the independent-particle coordinates or the Jacobi coordinates based on them. This is considered to be because of the particle-particle correlations considerably taken into account already in the choice of the hyperspherical coordinate system. The results suggest an approximate adiabaticity with respect to the hyperradius p, even when the mass ratios might appear to violate the conditions for the adiabaticity, for example, for Ps- with three equal masses. Then, it makes sense to study an adiabatic approximation with p adopted as the adiabatic parameter. 

Figure 4.20 The S-wave annihilation function P[p) defined by Eq. (126), p being the hyperradius, for e+ + H(1s) scattering at an energy of 10 6 a.u. above the positronium formation threshold. The total P[p) is decomposed into the contributions from the direct channels e+ + H, the positronium formation channels p + Ps, and the interference between them. Results of hyperspherical close-coupling calculations including the absorption potential —iVabs in the Hamiltonian. Figure from Ref. [16].

The B-spline K-matrix method follows the close-coupling prescription a complete set of stationary eigenfunctions of the Hamiltonian in the continuum is approximated with a linear combination of partial wave channels (PWCs) [Pg.286]

In principle, Equation (3.5) represents an infinite set of coupled equations. In practice, however, we must truncate the expansion (3.4) at a maximal channel n which turns (3.5) into a finite set that can be numerically solved by several, specially developed algorithms (Thomas et al. 1981). The required basis size depends solely on the particular system. The convergence of the close-coupling approach must be tested for each system and for each total energy by variation of n until the desired cross sections do not change when additional channels are included. Expansion (3.4) should, in principle, include all open channels (k > 0) as well as some of the closed vibrational channels (k% < 0). Note, however, that because of energy conservation the latter cannot be populated asymptotically. 

The A-matrix can be matched at r to external channel orbitals, solutions in principle of external close-coupling equations, to determine scattering matrices. Radial channel orbital vectors, of standard asymptotic form for the A -matrix,... 

Here, w = m, n, and S. V represents the membrane potential, n is the opening probability of the potassium channels, and S accounts for the presence of a slow dynamics in the system. Ic and Ik are the calcium and potassium currents, gca = 3.6 and gx = 10.0 are the associated conductances, and Vca = 25 mV and Vk = -75 mV are the respective Nernst (or reversal) potentials. The ratio r/r s defines the relation between the fast (V and n) and the slow (S) time scales. The time constant for the membrane potential is determined by the capacitance and typical conductance of the cell membrane. With r = 0.02 s and ts = 35 s, the ratio ks = r/r s is quite small, and the cell model is numerically stiff. The calcium current Ica is assumed to adjust immediately to variations in V. For fixed values of the membrane potential, the gating variables n and S relax exponentially towards the voltage-dependent steady-state values noo (V) and S00 (V). Together with the ratio ks of the fast to the slow time constant, Vs is used as the main bifurcation parameter. This parameter determines the membrane potential at which the steady-state value for the gating variable S attains one-half of its maximum value. The other parameters are assumed to take the following values gs = 4.0, Vm = -20 mV, Vn = -16 mV, 9m = 12 mV, 9n = 5.6 mV, 9s = 10 mV, and a = 0.85. These values are all adjusted to fit experimentally observed relationships. In accordance with the formulation used by Sherman et al. [53], there is no capacitance in Eq. (6), and all the conductances are dimensionless. To eliminate any dependence on the cell size, all conductances are scaled with the typical conductance. Hence, we may consider the model to represent a cluster of closely coupled / -cells that share the combined capacity and conductance of the entire membrane area. 

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