Three-dimensional Cartesian finite element method for the time dependent Schroedinger equation of molecules in laser fields
- Laboratoire de Chimie Theorique, Faculte des sciences, Universite de Sherbrooke, Sherbrooke, Quebec, (Canada)
A finite element (FE) method in three-dimensional Cartesian coordinates is described to solve the time dependent Schroedinger equation for H{sup +}{sub 2}, H{sub 2}, and H{sup +}{sub 3} in the presence of time dependent electromagnetic fields. The ionization rates and harmonic generation spectra have been calculated for these molecules for field directions parallel or perpendicular to the molecular axis. Nonlinear optical susceptibilities of H{sup +}{sub 2} have been also obtained for different laser field directions. The time dependent Hartree--Fock results are compared to frozen core calculations for H{sub 2}. Comparisons of present FE numerical results with previously published calculations show the FE method reproduces perturbative results and can also treat nonperturbatively the effect of intense short laser pulses as the method includes both bound and continuum electronic states. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.
- OSTI ID:
- 172004
- Journal Information:
- Journal of Chemical Physics, Vol. 102, Issue 3; Other Information: PBD: 15 Jan 1995
- Country of Publication:
- United States
- Language:
- English
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