The Beijing four-component density functional program package (BDF) and   its application to EuO, EuS, YbO and YbS

doi:10.1007/s002140050207

CORC > 北京大学 > 化学与分子工程学院

	The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS
	Liu, WJ ; Hong, GY ; Dai, DD ; Li, LM ; Dolg, M
刊名	theoretical chemistry accounts
	1997
关键词	relativistic effects density functional theory Beijing Density Functional lanthanide diatomics atomic orbitals in molecules CONFIGURATION-INTERACTION CALCULATIONS INHOMOGENEOUS ELECTRON-GAS RARE-EARTH ELEMENTS LANTHANIDE COMPLEXES INTERMEDIATE NEGLECT CORRELATION ENERGIES POLYATOMIC-MOLECULES MONOXIDES FORMALISM OXIDES
DOI	10.1007/s002140050207
英文摘要	A four-component density functional program package (Beijing Density Functional), suitable for the calculation of total-energy-related chemical properties of systems containing heavy atoms, was developed. The code is based on modern sophisticated exchange-col relation functionals and was applied to calculate the spectroscopic constants of the lanthanide diatomic molecules of EuO, EuS, YbO and YbS. It is suggested that the experimental bond lengths for EuS and YbS, derived from empirical interpolations, need to be revised. Relativistic effects on the electronic structure are discussed and compared with results from previous work. The involvement of the lanthanide valence orbitals in chemical bending is investigated with a newly developed population and bonding analysis approach.; Chemistry, Physical; SCI(E); 129; ARTICLE; 2; 75-83; 96
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/402077]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Liu, WJ,Hong, GY,Dai, DD,et al. The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS[J]. theoretical chemistry accounts,1997.
APA	Liu, WJ,Hong, GY,Dai, DD,Li, LM,&Dolg, M.(1997).The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS.theoretical chemistry accounts.
MLA	Liu, WJ,et al."The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS".theoretical chemistry accounts (1997).