Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Numerov-Cooley method

They were determined numerically by the Cooley-Numerov method(31.32). with a spline representation of V (t). potential supports three bound states. [Pg.58]

As for step (d), numerical solution of the one-dimensional Schrddinger equation (13.19) is done using either the Cooley-Numerov method [see J. TeUinghuisen, J. Chem. Educ., 66,... [Pg.348]

The relevant equations for the derivative Numerov-Cooley (DNC) method closely follow Cooley s [111] presentation. Let R be the radial coordinate or bond displacement coordinate, P R) a radial eigenfunction, and U R) the potential function. The one-dimensional Schrodinger equation is then... [Pg.99]

We have used the Numerov-Cooley method of numerical integration to solve the Schrodinger equation... [Pg.87]

The difference equation or numerical integration method for vibrational wavefunctions usually referred to as the Numerov-Cooley method [111] has been extended by Dykstra and Malik [116] to an open-ended method for the analytical differentiation of the vibrational Schrodinger equation of a diatomic. This is particularly important for high-order derivatives (i.e., hyperpolarizabilities) where numerical difficulties may limit the use of finite-field treatments. As in Numerov-Cooley, this is a procedure that invokes the Born-Oppenheimer approximation. The accuracy of the results are limited only by the quality of the electronic wavefunction s description of the stretching potential and of the electrical property functions and by the adequacy of the Born-Oppenheimer approximation. [Pg.99]

Ingamells, Papadopoulos and Sadlej have introduced a new semi-numerical method based on Numerov-Cooley integration to calculate the vibrational... [Pg.315]

C. E. Dykstra and D. J. Malik,. Chem. Phys., 87, 2806 (1987). Derivative Numerov-Cooley Theory. A Method for Finding Vibrationsil State Properties of Diatomic Molecules. [Pg.115]


See other pages where Numerov-Cooley method is mentioned: [Pg.371]    [Pg.410]    [Pg.382]    [Pg.371]    [Pg.410]    [Pg.382]    [Pg.92]    [Pg.157]    [Pg.18]    [Pg.129]    [Pg.135]    [Pg.136]    [Pg.163]    [Pg.316]    [Pg.17]    [Pg.100]    [Pg.101]   
See also in sourсe #XX -- [ Pg.371 ]

See also in sourсe #XX -- [ Pg.348 ]




SEARCH



Cooley

Numerov method

Numerov-Cooley

© 2024 chempedia.info