The photochemical reaction of bicyclo[4.1.0]heptane was studied at the complete active space SCF（CASSCF） level with a 6-31G^＊ basis set. A muhireference MP2 algorithm that has been implemented in the Gaussian progr...The photochemical reaction of bicyclo[4.1.0]heptane was studied at the complete active space SCF（CASSCF） level with a 6-31G^＊ basis set. A muhireference MP2 algorithm that has been implemented in the Gaussian program was used to correct the energetics for the dynamic correlation. Starting from the Franck-Condon excitation of bicyclo [ 4.1.0 ] heptane, the reaction is via two bonds＇ breakage to give rise to 1,6-heptdiene. One internal conversion （IC） and two intersystem crossing points（ISC） were located and are discussed separately. The reaction proceeds to its own characteristic product on the ground state.展开更多
A new rhodium(Ⅱ)porphyrin complex was isolated by chromatography from the photochemical reac- tion of(μ—tetraphenylporphyrinato)bis[dicarbonylrhodium(Ⅰ)]with pyridine in benzene and has been charac- terized.From t...A new rhodium(Ⅱ)porphyrin complex was isolated by chromatography from the photochemical reac- tion of(μ—tetraphenylporphyrinato)bis[dicarbonylrhodium(Ⅰ)]with pyridine in benzene and has been charac- terized.From the results,the reaction mechanism is proposed.展开更多
The comparison of five atmospheric chemical modeling schemes was presented from accuracy,efficiency and progamming in term of Carbon bond Mechanism IV of atmospheric chemical reactions. The major results were as fo...The comparison of five atmospheric chemical modeling schemes was presented from accuracy,efficiency and progamming in term of Carbon bond Mechanism IV of atmospheric chemical reactions. The major results were as follows. The classical Gear scheme can provide an accurate solution and it is easy for programming by a computer automatically. The sparse matrix Gear type scheme can also provide an accurate solution but much faster than classical Gear scheme. QSSA,EBI and hybrid schemes can run with much longer time step without sacrificing of accuracy, therefore, much efficiently. If analytical solution is obtained by EBI scheme the accuracy and efficiency are much better.展开更多
基金Supported by the Yunnan Provincial Science and Technology Department(No. 2003A0003M)
文摘The photochemical reaction of bicyclo[4.1.0]heptane was studied at the complete active space SCF（CASSCF） level with a 6-31G^＊ basis set. A muhireference MP2 algorithm that has been implemented in the Gaussian program was used to correct the energetics for the dynamic correlation. Starting from the Franck-Condon excitation of bicyclo [ 4.1.0 ] heptane, the reaction is via two bonds＇ breakage to give rise to 1,6-heptdiene. One internal conversion （IC） and two intersystem crossing points（ISC） were located and are discussed separately. The reaction proceeds to its own characteristic product on the ground state.
基金Project Supported by Science Research Foundation of Zhongshan University,National Natural Science Foundation of P.R.China and Resarch Fund of Royal Society of Chemistry
文摘A new rhodium(Ⅱ)porphyrin complex was isolated by chromatography from the photochemical reac- tion of(μ—tetraphenylporphyrinato)bis[dicarbonylrhodium(Ⅰ)]with pyridine in benzene and has been charac- terized.From the results,the reaction mechanism is proposed.
文摘The comparison of five atmospheric chemical modeling schemes was presented from accuracy,efficiency and progamming in term of Carbon bond Mechanism IV of atmospheric chemical reactions. The major results were as follows. The classical Gear scheme can provide an accurate solution and it is easy for programming by a computer automatically. The sparse matrix Gear type scheme can also provide an accurate solution but much faster than classical Gear scheme. QSSA,EBI and hybrid schemes can run with much longer time step without sacrificing of accuracy, therefore, much efficiently. If analytical solution is obtained by EBI scheme the accuracy and efficiency are much better.
