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abgebil- det wird. Die bisherige elektrische Anordnung wird durch eine Koinzidenzschaltung ersetzt werden, die von den ionisierenden Lichtimpulsen der UV-Quelle gesteuert wird. Bemerkungen zum Self-consistent-field-Verfahren und zur Methode der Konfigurationenwediselwirkung in der Quantenchemie V o n H . P R E U S S A u s d e m M a x - P l a n c k - I n s t i t u t f ü r P h y s i k , G ö t t i n g e n (Z. Naturforschg. 11 a, 823—831 [1956] ; eingegangen am 30. Juli 1956) F ü r d i e S e l f - c o n s i s t e n t - f i e l d - M e t h o d e w i r d e ine M ö g

Abstract

Structural features of microemulsions such as the droplet radius, thickness of the surfactant layer at the interface, number and distribution of molecules within a droplet are calculated using LSCF field theory. The theory was also used to calculate the composition ratio, interfacial tension (γ) and bending moment (c) of spherical interfaces between oil and water. Presented results show that LFSCF approach can be used to predict microemulsion properties.

fascinating for us to adopt a SCFT theoretical method to study the self-assembly of confined DBC thin films with different strength of Ʌ. Therefore, a SCFT model was used in this work to evaluate the equilibrium phase morphologies with their stability regions, and the phase transition of order-to-order of the DBC thin films by regulating the film thickness, the phase segregation regime, and the property and strength of surface field. 2 Theoretical method A simulation method of self-consistent field theory (SCFT) could be briefly described to predict equilibrium morphologies

Abstract

A geometry and SCF convergence study of Hartree-Fock calculations using the 6-31G* basis set is carried out on the set of all possible diatomic molecules formed from atoms with Z≤36. The utility of Hartree-Fock calculations using the smaller STO-3G basis set to improve the convergence behavior is demonstrated.

S. C. F. Study of the OH3 + Ion * P . R A J A G O P A L Max-Planck-Institut für Physik und Astrophysik, München ( Z . Naturforschg. 2 1 a , 1 2 1 1 — 1 2 1 5 [ 1 9 6 6 ] ; received 2 5 A p r i l 1 9 6 6 ) A convergent self consistent field calculation for the OH3+ ion is reported. The results indicate that the isolated ion is planar, with an OH distance of 1.9007 a. u. ( = 1.006 Ä nearly), self con- sistent field energy of —76.3722 a. u., and force constants of ft, = 6.84 xlO5 dynes/cm and kj/l2 = 2.39 x 105 dynes/cm. The correlation contribution to the

Convergent S. C.F.Wave Function and Properties of the Ammonia M olecule P. R a j a g o p a l Max-PIanck-Institut für Physik und Astrophysik, München (Z. Naturforschg. 20 a, 1557—1565 [1965] ; received 23 August 1965) A self consistent field wave function calculation for the ammonia molecule by the technique of accumulative accuracy is described. The molecular integrals required are calculated by numerical integration methods. Total and dissociation energies, dipole and quadrupole moments and ionization potentials calculated using the wave function are

point is reported for 127 linear molecules. The values are computed from self-consistent-field wave functions in basis sets of Slater-type functions. This data base is used to draw some general conclusions about the topography of Π( p ) in linear molecules. 1. Introduction The electron density ρ(r) and the electron momentum density Π( p ) offer two different views of electronic structure. Many years ago, Coulson [1–3] rec- ognized their complementary character. He observed that ρ(r) and Π( p ) are reciprocal in the sense that the valence region corresponds to large

wird die Bethe-Salpeter-Gleichung für N gleiche Teilchen abgeleitet. Die Lö- sungstheorie wird hinsichtlich der bei vielen Teilchen vorliegenden spezifischen Probleme diskutiert. Bei Beschränkung auf nichtrelativistische Teilchen und die niedrigste Nähe- rung geht die Bethe-Salpeter-Gleichung in die H a r t r e e - F o c k sehen Gleichungen über. Die Beziehungen zur verallgemeinerten ,,self-consistent-field-Methode" von Kinosh i ta und Nambu werden untersucht und eine einfache Begründung derselben angegeben. Die Beschreibung der Wechselwirkung vieler Teilchen ist

an overview of the theory and some selected applications of the Multi-Configu- ration Time-Dependent Hartree-Fock (MCTDHF) method. This method can be seen as an ex- plicitly time-dependent version of the Complete Active Space Self-Consistent Field (CASSCF) method of standard quantum chemistry. Strengths and shortcomings are discussed, and some comparisons with other methods of correlated electron dynamics are given. 1. Introduction Ab initio quantum chemistry methods have been used for decades to determine the geometric and electronic structure of molecules, as

C a lc u la tio n o f th e M e ltin g C u rv es o f som e A lk a li-h a lid e s w ith C sC l S tru c tu re an d th e ir T h e rm o d y n a m ic P ro p e r tie s a long these C urves S. Sh. Soulayman and A. Harfoush Atomic Energy Commission of Syria Z. Naturforsch. 44a, 513 -518 (1989); received October 27, 1988 The paper presents a study of three semi-empirical laws of melting. The study utilises the Im­ proved Unsymmetrized Self-Consistent Field Method (IUSCFM) for strongly anharmonic crystals with complex lattice and the energy criterion in