Determination of outer shape of molecular orbitals based on two-dimensional Penning ionization electron spectroscopy for N2 and CO by He*23S

Masakazu Yamazaki, Satoshi Maeda, Koichi Ohno

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Classical trajectory calculations for collision energy dependence of partial Penning ionization cross-sections (CEDPICS) of He*(2 3S)+(N2,CO) were performed to obtain molecular orbital (MO) functions based on the observed data; coefficients in linear combination of atomic orbitals and orbital exponents for a minimal atomic basis set (STO-6G) were optimized in order to give good agreement between observed and calculated CEDPICS. Although a crude basis set was assumed, obtained MOs derived by experimental CEDPICS were found to be very similar in the outer characteristics to theoretically obtained SCF-MOs in terms of much larger basis sets (6-311+G*).

Original languageEnglish
Pages (from-to)366-373
Number of pages8
JournalChemical Physics Letters
Volume391
Issue number4-6
DOIs
Publication statusPublished - 2004 Jun 21

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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