A DENSITY FUNCTIONAL INVESTIGATION OF THE GROUND-STATE AND EXCITED-STATE PROPERTIES OF RUTHENOCENE

被引：44
作者：
DAUL, C
GUDEL, HU
WEBER, J
机构：
[1] UNIV BERN,INST ANORGAN ANALYT & PHYS,CH-3000 BERN 9,SWITZERLAND
[2] UNIV GENEVA,DEPT CHIM PHYS,CH-1211 GENEVA 4,SWITZERLAND
来源：
JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 05期
关键词：
D O I：
10.1063/1.464032
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Quantum chemical calculations based on density functional theory have been performed on ruthenocene. Excellent agreement is obtained with ground- and excited-state properties derived from optical spectroscopy. In particular, the energies of the first d-d excitations, the unusually large Stokes shift, the structural expansion of Ru(CP)2 and the substantial reduction of the Ru-cp force constant in the first triplet excited state are almost quantitatively reproduced. The lowest-energy excitation is found to have substantial charge transfer character.
引用
收藏
页码：4023 / 4029
页数：7
相关论文
共 35 条
[11]   THE EMISSION-SPECTRUM OF RUTHENOCENE - CALCULATION OF THE EXCITED-STATE DISTORTIONS AND THE SPACINGS IN THE REPETITIVE PATTERN [J].
HOLLINGSWORTH, GJ ;
SHIN, KSK ;
ZINK, JI .
INORGANIC CHEMISTRY, 1990, 29 (13) :2501-2506
[12]   MODELIZATION OF THE PROTONATION OF FERROCENE USING AN EFFECTIVE POTENTIAL PARAMETRIZED FROM LOCAL-SPIN DENSITY AND HARTREE-FOCK CALCULATIONS [J].
JUNGWIRTH, P ;
STUSSI, D ;
WEBER, J .
CHEMICAL PHYSICS LETTERS, 1992, 190 (1-2) :29-35
[13]  
LUTHI HP, 1982, J CHEM PHYS, V77, P2002, DOI 10.1063/1.444053
[14]   DENSITY-FUNCTIONAL THEORY FOR ENSEMBLES OF FRACTIONALLY OCCUPIED STATES .2. APPLICATION TO THE HE ATOM [J].
OLIVEIRA, LN ;
GROSS, EKU ;
KOHN, W .
PHYSICAL REVIEW A, 1988, 37 (08) :2821-2833
[15]   THE ELECTRONIC AND MOLECULAR-STRUCTURE OF FERROCENE [J].
PARK, C ;
ALMLOF, J .
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (03) :1829-1833
[16]  
Parr R. G., 1994, INT SERIES MONOGRAPH
[17]   LUMINESCENCE AND EXCITATION SPECTROSCOPY OF RUTHENOCENE [J].
RIESEN, H ;
KRAUSZ, E ;
LUGINBUHL, W ;
BINER, M ;
GUDEL, HU ;
LUDI, A .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (06) :4131-4135
[18]  
ROSCH N, 1986, J CHEM PHYS, V84, P5967, DOI 10.1063/1.450854
[19]  
SALAHUB DR, 1991, DENSITY FUNCTIONAL METHODS IN CHEMISTRY, P77
[20]  
SALAHUB DR, 1986, APPLIED QUANTUM CHEM, P185
1234