TY - JOUR
T1 - Representation of electronic wavefunctions by Lobatto shape functions
T2 - application to the photoionization cross section of H+ 2
AU - Rösch, Notker
AU - Wilhelmy, Immanuel
N1 - Funding Information:
We would like to thank L. Ackermann, A. Gijrling and P.S. Bagusf or stimulating discussions.T his work has been supported by the Deutsche Forschungsge-meinschafta nd the Fonds der ChemischenI ndustrie.
PY - 1992/2/21
Y1 - 1992/2/21
N2 - It is shown that a convenient and flexible representation of molecular electronic continuum wavefunctions may be constructed from Lobatto shape functions, especially in combination with conventional Gaussian-type basis functions. When used in the logarithmic derivative version of the Kohn variational principle, an efficient procedure for calculating molecular photoionization cross sections is obtained. As a first example, the method is applied to the benchmark system H+ 2. Excellent results are found with rather moderate effort for the full investigated range of photoelectron energies (up to 200 eV).
AB - It is shown that a convenient and flexible representation of molecular electronic continuum wavefunctions may be constructed from Lobatto shape functions, especially in combination with conventional Gaussian-type basis functions. When used in the logarithmic derivative version of the Kohn variational principle, an efficient procedure for calculating molecular photoionization cross sections is obtained. As a first example, the method is applied to the benchmark system H+ 2. Excellent results are found with rather moderate effort for the full investigated range of photoelectron energies (up to 200 eV).
UR - http://www.scopus.com/inward/record.url?scp=0001086026&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(92)85240-B
DO - 10.1016/0009-2614(92)85240-B
M3 - Article
AN - SCOPUS:0001086026
SN - 0009-2614
VL - 189
SP - 499
EP - 504
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 6
ER -