| 摘要 |
PROBLEM TO BE SOLVED: To precisely predict an ionization potential of a target, and adjust a wavelength of a laser in a mass analysis method for selectively ionizing a particular molecule by use of the laser and implementing a mass analysis. SOLUTION: In the mass analysis method for irradiating the target with the laser, selectively ionizing it and implementing the mass analysis, a quantum-chemical calculation technology is used. (i) The most stable structure Q<SB>0</SB>in an electronic ground state of the target, a zero point oscillation energy zp<SB>0</SB>in the structure Q<SB>0</SB>, the most stable structure Q<SB>i</SB>in an ionized state and a zero point oscillation energy zp<SB>i</SB>in the structure Q<SB>i</SB>are obtained. (ii) A potential energy E<SB>0</SB>(Q<SB>0</SB>) in the structure Q<SB>0</SB>in the electronic ground state and a potential energy E<SB>i</SB>(Q<SB>i</SB>) in the structure Q<SB>i</SB>in the ionized state are obtained by use of a density-functional approach in which at least long-range exchange interaction is corrected. (iii) The thermally-insulative ionization potential IP is calculated by IP=E<SB>i</SB>(Q<SB>i</SB>)-E<SB>0</SB>(Q<SB>0</SB>)+zp<SB>i</SB>-zp<SB>0</SB>. The wavelength of the laser for ionizing the target is adjusted from the IP. COPYRIGHT: (C)2009,JPO&INPIT
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