- 作者: Walch, Stephen P.
- 作者服務機構: Thermosciences Inst., NASA Ames Research Center, Moffett Field, California, U.S.A.
- 中文摘要: Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points /reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO/sub x/ and soot formation in hydrocarbon combustion are discussed.
- 英文摘要: --
- 中文關鍵字: Computed Potential Energy Surface; Rate Constant; Minimum Energy Pathway; Chemical Reaction; Potential Energy
- 英文關鍵字: 計算位能表面;速率常數;最小能量途徑;化學反應;位能