Abstracts: In the purpose of study on the electronic structure feature for the activation center of the FeMo-cofactor of the nitrogenase as well as activation process of a dinitrogen molecule. the black Roussinate wit...Abstracts: In the purpose of study on the electronic structure feature for the activation center of the FeMo-cofactor of the nitrogenase as well as activation process of a dinitrogen molecule. the black Roussinate with an Fe4S3 cluster core is regarded as the first modeling complex .In this paper, natural bond orbitals for the cluster anions of the black Roussinate and the related redRoussinate are calculated on the basis of the first-order density matrixes obtained by the use of DV-Xα SCC method, leading to reasonable bonding patterns.展开更多
1 History of discovery of the low temperature phase barium metaborate （BBO）——an excel-lent new-type ultraviolet radiation frequency-doubling crystalline materialTHE first laser excitation in 1960 with ruby （α-Al...1 History of discovery of the low temperature phase barium metaborate （BBO）——an excel-lent new-type ultraviolet radiation frequency-doubling crystalline materialTHE first laser excitation in 1960 with ruby （α-Al<sub>2</sub>O<sub>3</sub>: Cr） as a laser crystal and the first dou-bling of frequency （347. 15 nm） in 1961 by irradiating quartz crystal （α-SiO<sub>2</sub>） with a 694. 3nm laser beam have laid the basis for the study of laser and nonlinear optical （NLO） crystals,展开更多
文摘Abstracts: In the purpose of study on the electronic structure feature for the activation center of the FeMo-cofactor of the nitrogenase as well as activation process of a dinitrogen molecule. the black Roussinate with an Fe4S3 cluster core is regarded as the first modeling complex .In this paper, natural bond orbitals for the cluster anions of the black Roussinate and the related redRoussinate are calculated on the basis of the first-order density matrixes obtained by the use of DV-Xα SCC method, leading to reasonable bonding patterns.
文摘1 History of discovery of the low temperature phase barium metaborate （BBO）——an excel-lent new-type ultraviolet radiation frequency-doubling crystalline materialTHE first laser excitation in 1960 with ruby （α-Al<sub>2</sub>O<sub>3</sub>: Cr） as a laser crystal and the first dou-bling of frequency （347. 15 nm） in 1961 by irradiating quartz crystal （α-SiO<sub>2</sub>） with a 694. 3nm laser beam have laid the basis for the study of laser and nonlinear optical （NLO） crystals,
