中英文摘要
PART I STUDY OF AMMONIA SYNTHESIS ON TRANSITION METALS
§ 1.1 ADSORPTION OF N2 AND H2 ON PURE IRON SURFACE
§1.1.1 Potential Energy Surface of N2 and H2
§1.1.2 Study of FeN2 with different spin multiplicity
§1.1.3 Adsorption heat of FeN2 and FeH2
§1. 1. 4 The Frequencies of absorbed N2
§ 1.2 STUDY ON FE3 CLUSTER
§ 1.3 OPTIMIZATION OF TS
§ 1.4 THE N2 SPECIES ON IRON SURFACE
§1.5 N2 AND H2 ABSORBED ON METAL SURFACE OTHER THAN IRON
REFERENCE
PART H AB INITIO STUDY OF ALLENE 2+1 REMPI SPECTRA
§2.1 CALCULATION OF THE VIBRONIC SPECTRA
§2.2 MULTIPHOTON SPECTRA
§2.3 RESONANCE-ENHANCED MULTIPHOTON IONIZATION (REMPI)
§2.4 GENERAL INFORMATION OF ALLENE
§2.5 COMPUTATIONAL DETAILS
§2.5.1 Ab initio MO calculations
§2. 5.2 Calculation of Franck-Condon factors
§2. 5.3 Calculation procedure
§2.6 RESULTS AND DISCUSSION
§2. 6.1 The geometries of ground and excited states of allene
§2. 6.2 The frequencies of neutral and cation of allene
§2. 6.3 Adiabatic and vertical excitation energy
§2. 6.4 Huang-Rhys factors and FC of the band origins
§2. 6.5 Theoretic and experimental spectra of 21A 1(31A) state
§2. 6. 6 Theoretic and experimental spectra of 21A 2 (31B 1) state
§2. 6. 7 Theoretic and experimental spectra of 21B1 (41A) state
§2. 6.8 Theoretic and experimental spectra of 31A1 (51A) state
§2. 6. 9 Two-photon spectra of allene
REFERENCE
SELECTED PUBLICATION
RESUME
ACKNOWLEDGMENTS
