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

doi:10.1016/j.cplett.2004.05.008

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

Division of Measurements

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	366-373
Number of pages	8
Journal	Chemical Physics Letters
Volume	391
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2004.05.008
Publication status	Published - 2004 Jun 21

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2004.05.008

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@article{eb901d592d1843a4b822dc2005b1d718,

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

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*).",

author = "Masakazu Yamazaki and Satoshi Maeda and Koichi Ohno",

note = "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.",

year = "2004",

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doi = "10.1016/j.cplett.2004.05.008",

language = "English",

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pages = "366--373",

journal = "Chemical Physics Letters",

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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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