本文将代数方法(AM;Sun et al,J.Mol.Spectrosc.2002,215:93)和Rydberg-Klein-Rees(RKR)方法相结合,获得了基态6Li H和7Li D同位素分子的高振动激发态能谱和Rydberg-RKR势能.所得势能产生的振动能谱同实验数据及AM结果均很好相符.这套...本文将代数方法(AM;Sun et al,J.Mol.Spectrosc.2002,215:93)和Rydberg-Klein-Rees(RKR)方法相结合,获得了基态6Li H和7Li D同位素分子的高振动激发态能谱和Rydberg-RKR势能.所得势能产生的振动能谱同实验数据及AM结果均很好相符.这套方法可以用来有效研究分子内长程相互作用势.展开更多
New analytical expression and numerical approach are suggested to calculate dissociation energiesD e of diatomic molecular states using an extreme value method (EVM). Studies on some electronic states of OH, BH, N2, B...New analytical expression and numerical approach are suggested to calculate dissociation energiesD e of diatomic molecular states using an extreme value method (EVM). Studies on some electronic states of OH, BH, N2, Br2, CIF and CO molecules show that the accuracy of the EVM dissociation energies depends on the number of correct vibrational constants used in the calculations. The convergence qualities ofD e are suggested to be an alternative physical criterion to measure the qualities of the various sets of vibrational constants from different literature for the same diatomic state.展开更多
文摘本文将代数方法(AM;Sun et al,J.Mol.Spectrosc.2002,215:93)和Rydberg-Klein-Rees(RKR)方法相结合,获得了基态6Li H和7Li D同位素分子的高振动激发态能谱和Rydberg-RKR势能.所得势能产生的振动能谱同实验数据及AM结果均很好相符.这套方法可以用来有效研究分子内长程相互作用势.
基金Projects(52074298,51904207)supported by the National Natural Science Foundation of ChinaProject(8232056)supported by the Natural Science Foundation of Beijing Municipality,China+1 种基金Project(2022XDHZ12)supported by the Liulin Energy and Environment Academician Workstation,ChinaProject([2020]3008J)supported by the Science and Technology Programs in Guizhou Province,China。
基金the Chinese National Natural Seienee Foundation of China(Grant No.10074048)the Seience Foundation of the Chinese Ministry of Edueation
文摘New analytical expression and numerical approach are suggested to calculate dissociation energiesD e of diatomic molecular states using an extreme value method (EVM). Studies on some electronic states of OH, BH, N2, Br2, CIF and CO molecules show that the accuracy of the EVM dissociation energies depends on the number of correct vibrational constants used in the calculations. The convergence qualities ofD e are suggested to be an alternative physical criterion to measure the qualities of the various sets of vibrational constants from different literature for the same diatomic state.