| 摘要 |
PROBLEM TO BE SOLVED: To provide mass spectrometry for efficiently adjusting the wavelength of a laser to the wavelength of the resonance excitation level or the ionization level to irradiate an unknown specific molecule predicted with high accuracy, using a quantum-chemical calculations technique. SOLUTION: The mass spectrometry includes a process (i), where the most stable structure Q<SB>0</SB>in the electron base state of a specific molecule, the zero-point oscillation energy zp<SB>0</SB>in the structure Q<SB>0</SB>, the most stable structure Q<SB>1</SB>of the electronic excited state and the zero-point oscillation energy zp<SB>1</SB>in the structure Q<SB>1</SB>are calculated; a process (ii) where the potential energy E<SB>0</SB>(Q<SB>0</SB>) in the structure Q<SB>0</SB>of the electron base state and the potential energy E<SB>0</SB>(Q<SB>1</SB>) in the structure Q<SB>1</SB>of the electron base state; a process (iii), where the energy increase quantityΔE<SB>1</SB>to the potential energy E<SB>1</SB>(Q<SB>1</SB>) in the structure Q<SB>1</SB>of the electron excited state is calculated from the potential energy E<SB>0</SB>(Q<SB>1</SB>); and a process (iv), where adiabatic electronic excited energyΔE<SB>1-0</SB>is calculated based on the Formula:ΔE<SB>1-0</SB>=E<SB>0</SB>(Q<SB>1</SB>)-E<SB>0</SB>(Q<SB>0</SB>)+ΔE<SB>1</SB>+zp<SB>1</SB>-zp<SB>0</SB>, and the wavelength of an irradiation laser for exciting the specific molecule from the electron base state to the electron oscillation state is adjusted, based onΔE<SB>1-0</SB>. COPYRIGHT: (C)2008,JPO&INPIT
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