Determination of outer molecular orbitals by collisional ionization experiments and comparison with Hartree-Fock, Kohn-Sham, and Dyson orbitals

Masakazu Yamazaki, Takuya Horio, Naoki Kishimoto, Koichi Ohno

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

Although the outer shapes of molecular orbitals (MO’s) are of great importance in many phenomena, they have been difficult to be probed by experiments. Here we show that metastable helium (He*) atoms can sensitively probe the outer properties of molecules and that an electron spectroscopic technique using velocity-selected He* atoms in combination with classical trajectory simulations leads to a consistent determination of MO functions and the molecular surface. MO functions composed of linear combinations of atomic orbital functions were fitted to the observed collision energy dependences of partial ionization cross sections (CEDPICS). The obtained CEDPICS MO functions were compared with conventionally available Hartree-Fock, Kohn-Sham, and Dyson orbitals.

Original languageEnglish
Article number032721
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume75
Issue number3
DOIs
Publication statusPublished - Mar 28 2007
Externally publishedYes

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molecular orbitals
ionization
orbitals
ionization cross sections
helium atoms
collisions
metastable atoms
trajectories
energy
probes
molecules
electrons
simulation

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

Cite this

Determination of outer molecular orbitals by collisional ionization experiments and comparison with Hartree-Fock, Kohn-Sham, and Dyson orbitals. / Yamazaki, Masakazu; Horio, Takuya; Kishimoto, Naoki; Ohno, Koichi.

In: Physical Review A - Atomic, Molecular, and Optical Physics, Vol. 75, No. 3, 032721, 28.03.2007.

Research output: Contribution to journalArticle

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