Spectroscopy and Kinetics in Extraordinary Conditions = 비정규 화학종의 구조와 반응에 관한 연구

다국어 초록 (Multilingual Abstract)

An improved algorithm to construct molecular potential energy surfaces for polyatomic reactions is presented The method uses the energies, gradients, and Hessians, which can be obtamed from ab initio quantum chemical calculations The surface is constructed by interpolating the local quadratic surfaces with reaction path weights. The method is tested with a five-stom reaction system for which an analytic potential energy surface has been reported together with classical trajectory results An excellent agreement is achieved for energy partitioning in products obtained by trajectory calculation on the original analytic and interpolated surfaces. Reduction of error caused by the use of the reaction path weight is explained ⓒ 1997 American Instiute of Physics [S0021-9606(97)02402-1]

목차 (Table of Contents)

• 1.Potential energy surfaces for polyatomic reactions by interpolation with
• reaction path weight: CHaOH^CHO'^+Ha reaction
• 2.Mode-specific energy analysis for rotating-vibrating triatomic molecules
• in classical trajectory simulation
• 3.Collision-Induced Dissociation of Cesium Iodide Cluster Ions. Scattering Angular
• . Distribution and Excitation Mechanism
• 4.Energy partitioning during the exit channel motion for
• CH^OIT-^CHO^H^
• 5.Infrared and Raman spectroscopic study of terephthalic acid adsorbed
• on silver surfaces
• 6.Raman spectroscopic investigation of the adsorption of
• 4-mercaotopvridme on a silver-sol surface
• 7.Infrared Matrix Isolation Study of Acetone and Methanol in Solid Argon
• 8.A picosecond spectroscopic study on the proton transfers of
• 6-hydroxyquinoline in zeolite cages
• 9.Superfast Transfer via Crossover of F Electronic Energy to OH
• Vibration in RbCl
• 10.Excited State Protonation and Deprotonation Reactions of 6-Hydroxyquinoline
• Adsorbed in Y Zeolitic Supercages
• 11.Observation of Both Electron and Proton Transfers in the Lowest Triplet as
• Well as Ground State Potential of Aqueous 6-Hydroxyquinoline
• 12.Control of photofragment angular distribution by laser phase variation