Collisional excitation of Na-Rydberg atoms

The scattering of heavy ion with a multilevel Rydberg atom in the presence of an electromagnetic field is studied. The interaction of Rydberg atom and the e.m field is explored using non-perturbative quasi-energy technique. Although the results are presented for selected excitations but in actual calculations we have included many levels of the atom. The effect of various parameters are shown on collisional excitation process. As an illustration detailed calculations are performed for the inelastic proton-Na Rydberg atom collision accompanied by the transfer of photons and the effects of dressing due to the field are considered. The emphasis of the present work is on collision induced transitions especially the case that involves change of orbital as well as principal quantum number. Received 26 December 2001 / Received in final form 8 April 2002 Published online 19 July 2002     

Host–guest inter­action in a thio­urea–dimethyl oxalate (2/1) complex at 300 and 100 K

The title complex, 2CH₄N₂S·C₄H₆O₄, is a host–guest system. The asymmetric unit consists of one complete thio­urea mol­ecule and one‐half of a dimethyl oxalate mol­ecule lying on an inversion centre. The host thio­urea mol­ecules are connected to form zigzag chains by N—H⋯S hydrogen bonds. The guest dimethyl oxalate mol­ecules provide O‐atom acceptors for N—H⋯O hydrogen bonds, thus inter­connecting the chains of thio­urea mol­ecules to form completely connected sheets. The reduction in temperature from 300 to 100 K leaves the structure unchanged and still isostructural with that previously determined for the analogous thio­urea–diethyl oxalate (2/1) complex. It does, however, induce closer packing of the mol­ecules, general shrinkage of the unit cell and shortening of the hydrogen bonds, these last two to the extent of 1–2%.     

Molecular electric field mapping of some anions and cations of 2- aminopurine and 6- thioguanine

Electric fields of the anions, cations and neutral forms of 2-aminopurine and 6-thioguanine have been mapped. Certain important features of the maps are similar to those found earlier in the neutral and ionic forms of adenine and guanine. The computed electric field patterns satisfactorily explain reactive sites and biological activity of the molecules.     

Some geometrical aspects of semidefinite linear complementarity problems

This article studies some geometrical aspects of the semidefinite linear complementarity problem (SDLCP), which can be viewed as a generalization of the well-known linear complementarity problem (LCP). SDLCP is a special case of a complementarity problem over a closed convex cone, where the cone considered is the closed convex cone of positive semidefinite matrices. It arises naturally in the unified formulation of a pair of primal-dual semidefinite programming problems. In this article, we introduce the notion of complementary cones in the semidefinite setting using the faces of the cone of positive semidefinite matrices and show that unlike complementary cones induced by an LCP, semidefinite complementary cones need not be closed. However, under R₀-property of the linear transformation, closedness of all the semidefinite complementary cones induced by L is ensured. We also introduce the notion of a principal subtransformation with respect to a face of the cone of positive semidefinite matrices and show that for a self-adjoint linear transformation, strict copositivity is equivalent to strict semimonotonicity of each principal subtransformation. Besides the above, various other solution properties of SDLCP will be interpreted and studied geometrically.     

Total synthesis of d-(+)-biotin

A total synthesis of d-(+)-biotin is described starting from d-(+)-glucosamine using acyliminium chemistry.     

A force field study of diacetylene molecule by kinetic constant method

The potential constants of diacetylene molecule has been evaluated using kinetic constants. The other molecular constants such as the generalised vibrational mean amplitudes, shrinkage constants, Coriolis coupling constants and centrifugal distortion constants are also calculated using the vibrational frequencies and the results discussed.