Technique d'optimisation de l'energie SCF en fonction des exposants de slater

Abstract

AbstractsWe describe a method to optimize simultaneously Slater orbital exponents. The procedure is based on Newton's method and requires the derivatives of the energy as a function of the exponents. The calculation of these derivatives is described explicitly. The method has been applied to the hydrogen molecule.

Properties and Reactions of Thiazole

“…(124,123). This last method was later employed with different approximations and for various purposes by Chowdhury and Basu (125) More elaborated treatments have also been applied: ab initio methods by Bouscasse (130) and Bernardi et al (131); then the all-valenceelectrons methods, derived from PPP, by Gelus et al (132) and by PhanTan-Luu et al (133) and CNDO methods by Bojesen et al (113) and by Salmona et al (134).…”

“…Chemical Reactivity 127 first known metal complex of 2,2'-dithiazolyl (183) and Fe(I1) as a red-yellow coloration appearing in hot aqueous solutions of both constituents but disappearing when cooled. On the other hand, 4,4'-dithiazolyl (184) gave no complex in the same conditions (460).…”

“…According to Hantzsch (462), these isomers correspond to a cistrans isomerism. Several complexes of 2,2'- (183) and 4,4'-dithiazolyl (184) were also prepared and found similar to pyridyl analogs (185) ( Table 1- 63). Zn(II), Fe(II), Co(II), Ni(I1) and Cu(I1) chelates of 2,4-bis(2-pyridy1)thiazole (186) and (2-pyridylamino)-4-(2-pyridyl)thiazole (187) have been investigated.…”