Electronic and magnetic properties of (tetrakis(2-pyridylmethyl)-ethylenediamine)iron(II) perchlorate. A comparison of different computational methods

International Journal of Quantum Chemistry

Volumn 83, Issue 2, 2001, Pages 60-69

  Chen, Guangju ^a   Liu, Ruozhuang ^a   Silaghi Dumitrescu, I ^b   Espinosa Perez, G ^c   Zentella Dehesa, A ^c   Lara Ochoa, F ^c  

^a BEIJING NORMAL UNIVERSITY   (China)

^b BABE BOLYAI UNIVERSITY   (Romania)

^c UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

B3LYP; HF; PM3; Theoretical study; Fe(tpen) (ClO4)2

Indexed keywords

COMPUTATIONAL METHODS; ELECTRIC CHARGE; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; ELECTRONIC PROPERTIES; MAGNETIC PROPERTIES; X RAY DIFFRACTION ANALYSIS;

SPIN STATE TRANSITIONS;

IRON COMPOUNDS;

EID: 0035918469     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.1058     Document Type: Article

References (20)

1. New methods in computational quantum mechanics
2. Perspectives on semiempirical molecular orbital theory