New theoretical approaches for studying electron collisions with small molecules

Conference · Wed Jun 07 04:00:00 EDT 1989

OSTI ID:5813196

Rescigno, T N

There has been a recent resurgence of interest in the use of algebraic variational methods for studying a variety of collision problems. Much of this interest stems from the discovery that spurious singularities, which plagued the traditional methods, can be eliminated when the variational principle is formulated with outgoing-wave boundary conditions. Another reason for the recent activity is the obvious suitability of these methods to present-day supercomputers. My purpose here is to describe an implementation of the complex Kohn method, an algebraic variational technique, for studying electron collisions with small molecules, both liner and non-linear, unlike variational principles based on the integral form of the Schroedinger equation (Lippmann-Schwinger equation), the method only requires Hamiltonian matrix elements. I will also show how the formalism allows one to develop a variational principle for computing first-order properties, such as bound-free dipole transition amplitudes. I will show results for the electron-impact dissociation of hydrogen as a function of initial vibrational quantum number. I will also illustrate the method for polyatomic molecules with results for elastic scattering of electrons by formaldehyde. 14 refs., 2 figs.

• Research Organization: Lawrence Livermore National Lab., CA (USA)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5813196
• Report Number(s): UCRL-101228; CONF-890697-3; ON: DE89017543
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
BOUNDARY CONDITIONS
COLLISIONS
CROSS SECTIONS
DIFFERENTIAL EQUATIONS
ELASTIC SCATTERING
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
EQUATIONS
FUNCTIONS
HAMILTONIANS
MATHEMATICAL OPERATORS
MATRIX ELEMENTS
MOLECULE COLLISIONS
PARTIAL DIFFERENTIAL EQUATIONS
QUANTUM OPERATORS
SCATTERING
SCHROEDINGER EQUATION
VARIATIONAL METHODS
WAVE EQUATIONS
WAVE FUNCTIONS