TY - JOUR
T1 - Determination of outer shape of molecular orbitals based on two-dimensional Penning ionization electron spectroscopy for N2 and CO by He*23S
AU - Yamazaki, Masakazu
AU - Maeda, Satoshi
AU - Ohno, Koichi
N1 - Funding Information:
The present work was supported by a Grant-in-Aid for Scientific Research from the Japanese Ministry of Education, Science, and Culture. M.Y. is supported by the Research Fellowship of the Japan Society for the Promotion of Science for Young Scientists. The authors are grateful to Dr. N. Kishimoto for his helpful discussion on the experimental data.
PY - 2004/6/21
Y1 - 2004/6/21
N2 - 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*).
AB - 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*).
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U2 - 10.1016/j.cplett.2004.05.008
DO - 10.1016/j.cplett.2004.05.008
M3 - Article
AN - SCOPUS:2942625439
VL - 391
SP - 366
EP - 373
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -