The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the ...The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-l-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomer ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies Of transition states and the number of high-energy barriers we infer that the reaction pathway butanone-＊l-buten-2-ol---2-buten-2-oi is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.展开更多
Nonadiabatic alignment by intense nonresonant the spatial direction of molecules： By solving the the degree of alignment of the molecules initially laser fields is a versatile technique to manipulate time-dependent S...Nonadiabatic alignment by intense nonresonant the spatial direction of molecules： By solving the the degree of alignment of the molecules initially laser fields is a versatile technique to manipulate time-dependent SchrSdinger equation numerically in different rotational state are calculated and the results show that the degree of alignment strongly depends on the initial rotational state. Thus, the present study indicates that, for obtaining a high degree of alignment for molecules, appropriate selection of molecular rotational states is necessary.展开更多
文摘The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-l-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomer ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies Of transition states and the number of high-energy barriers we infer that the reaction pathway butanone-＊l-buten-2-ol---2-buten-2-oi is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.
基金The work was supported by the National Basic Research Program of China （973 Program） under grant No. 2013CB922200 and the National Natural Science Foundation of China under grant Nos. 11034003 and 11127403.
文摘Nonadiabatic alignment by intense nonresonant the spatial direction of molecules： By solving the the degree of alignment of the molecules initially laser fields is a versatile technique to manipulate time-dependent SchrSdinger equation numerically in different rotational state are calculated and the results show that the degree of alignment strongly depends on the initial rotational state. Thus, the present study indicates that, for obtaining a high degree of alignment for molecules, appropriate selection of molecular rotational states is necessary.
