自旋(空气动力学)
化学
内面体富勒烯
Atom(片上系统)
原子物理学
简并能级
偶极子
退化(生物学)
密度泛函理论
自旋态
激发
量子数
量子化学
物理
分子物理学
富勒烯
计算化学
量子力学
分子
生物信息学
生物
计算机科学
热力学
嵌入式系统
有机化学
作者
С. Г. Семенов,M. E. Bedrina,Tatiana Andreeva,А. В. Титов
摘要
Abstract New conception of spin‐tautomery was developed based on the results of quantum chemical investigation of the endohedral Y@C 60 complex. The embedding energies of yttrium into the fullerene cavity, dipole moments, polarizabilities, and IR spectra in the doublet and quartet spin states were calculated by the density‐functional theory quantum chemical methods. The degeneracy degree of the state of the complex is retained upon doublet–quartet excitation, since a twofold increase in the number of electron spin projections is compensated by a twofold decrease in the number of equivalent potential energy minima. The non‐conservation of spin by an endohedral complex with a heavy atom makes it possible to interpret the interconversion of doublet and quartet states as a non‐degenerate spin‐tautomery.
科研通智能强力驱动
Strongly Powered by AbleSci AI