Theory of relaxed density matrices: Application to second-order response properties

The evaluation of second derivatives of the electronic energy for nonvariational wave functions using an energy functional is discussed. It is shown that, in certain cases, the formation of the first-order relaxed density matrix leads to an efficient algorithm for the calculation of second-order response properties. Detailed formulas are given for second-order Møller–Plesset perturbation theory. © 1994 John Wiley & Sons, Inc.     

Growth of NaBi（WO4）2 Dendrite and Mechanism

The solid-liquid interface motion of NaBi（WO4）2 （NBWO） melt crystal growth is observed in an in situ system, in which the whole processes of interface transition from fiat interface and cellular to dendrite are visualized. The spacing of the dendrite under smaller temperature gradient turns out to be larger than that under larger temperature gradient, which is found to be sensitive to the temperature distribution. The mechanism of dendrite growth of NBWO is studied based on the model of the growth units of anion coordination polyhedra. The { 001} face has two apex links, so it shows higher stability and has high growth rate and forms the arm of dendrite, whereas the {010} face has only one apex link, and thus shows relative slower growth rate and firstly forms the branches.     

In Situ Observation of Skeletal Shape Transition during BaB2O4 Crystal Growth in High-Temperature Solution

The transition from a fiat solid-liquid interface to a skeletal shape during BaB2O4 （BBO） single crystal growth in Li2B4O7 flux is observed in real time by an optical high-temperature in-situ observation system. The movement of crystal step is also investigated. The observation results demonstrate that the steps propagate along and parallel to the fiat interface when the crystal size is small. Nevertheless, they will ‘bend＇ close to the face centre if the crystal size becomes greater. Atomic force microscopy reveals that more deposition places near the face centre give rise to the bending of advancing steps and thus the formation of a vicinal interface structure. Measurements of step velocity show that the velocity keeps nearly constant at different moments for one specific step, whereas the step on a newly formed layer advanced faster than that on a previously formed one when the crystal size is larger than 210μm or so. Thus interracial morphological instability occurs and a skeletal interface is obtained.     

Eucaglobulin, A New Complex of Gallotannin and Monoterpene from Eucalyptus globulus

EucalyPtusgl0bulusLabill.(Myrtaceae)isakindofmedicinalplantwidelydistributedintheYunnanpr0vinceofChina.ItSleaves,rootSandffoitShavebeenusedastraditionalremediesforthetreatmentofinfluenza,dysentery,enteritis,rheumatalgiaandbleeding.BesidesvolatileterpenoidconstituentSintheessential0iloftheleavesandfruits,theoccurrenceofanumber0fphloroglucinol-sesquiterpene-or-m0n0terpene-c0upledcomPoundsnamedmacrocarpals'andeugl0bals'intheleavesandbudshasbeenrepofted.Inordertostudythechendcalandbioactivecon…