机译:通过CASSCF / MR-CCI对M(R)(CO)(3)(H-DAB)的低激发态的比较研究澄清了电荷转移光化学的变化(M = Mn,R = H,甲基,乙基,M = Re,R = H,DAB = 1,4-二氮杂-1,3-丁二烯)
Induced radiationless transitions; Parallel processing machines; Dependent photochemistry; Quantum simulation; Program system; Uv-vis; Complexes; Metal; Bond; Photodissociation;
机译:通过CASSCF / MR-CCI对M(R)(CO)(3)(H-DAB)的低激发态的比较研究澄清了电荷转移光化学的变化(M = Mn,R = H,甲基,乙基,M = Re,R = H,DAB = 1,4-二氮杂-1,3-丁二烯)
机译:自旋轨道耦合对M(H)(CO)_3(H-DAB)(M = Mn,Re; H-DAB = 1,4-Diaza-1,3-butadiene)的金属氢键均解的影响
机译:[Ru(X)(Me)(CO)_2(Me-DAB)](X = Cl,I; DAB = 1,4-diaza-1,3-Butadiene)络合物中低电荷转移态的理论分析通过TDDFT和CASSCF / CASPT2方法
机译:配合物Ru(E)(E')(CO)2(iPr-DAB)的sigma-pi *电子跃迁:共振拉曼,电子吸收,发射和密度泛函研究(E = Me,SnPh3,Mn(CO 5),E'= M(CO)5; M = MN,Re; iPr-DAB = N,N′-二碘丙基-1,4-二氮杂-1,3-丁二烯)。