Fakultät für Chemie der Universität, Postfach 8640, D-4800 Bielefeld 1, FRG Z. Naturforsch. 40b, 1149-1151 (1985); received May 20, 1985 Bonding, Ab initio Double Zeta Calculations Ab initio SCF calculations at a double-^ level were performed on the cations N (PH 3)2+ and P(PH 3)2+. Although both structures are isoelectronic, their bonding situation is different. The latter corresponds to a dip...

The first vacuum-ultraviolet absorption spectrum of pyridine-N-oxide has been obtained, and has led to the identification of nearly 30 Rydberg states. These states were identified by use of the vibrational envelope ("footprint") of the UV-photoelectron spectrum, and are based on the first to the third ionization energies (IE). The adiabatic IE order, central to the Rydberg state symmetry identi...

In a previous study we reported an efficient, accurate multiresolution solver for the Kohn-Sham self-consisitent field (KS-SCF) method for general polyatomic molecules. This study presents an efficient numerical algorithm to evalute Hartree-Fock (HF) exchange in the multiresolution SCF method to solve the HF equations. The algorithm employs fast integral convolution with the Poission kernel in ...

We study the interactions between flowerlike micelles, self-assembled from telechelic associative polymers, using a molecular self-consistent field (SCF) theory and discuss the corresponding phase behavior. In these calculations we do not impose properties such as aggregation number, micellar structure and number of bridging chains. Adopting a SCF cell model, we calculate the free energy of int...

Before any of the eleven possible quinones of azulene were known, predictions were made about their proper— ties on the basis of Hickel, MINDO/3, PPP and ab initio SCF (STO—3G) calculations (3). Four unsubstituted quinones of azulene have now been prepared, and the experimental results obtained so far provide information regarding their stability, reduction potentials, cycloadditions with cyclo...

Abstract Rationale: Reduction of mast cells (MCs) through stem cell factor (SCF) neutralization combined with inhibition the alarmin TSLP in a single molecule may result broader efficacy inflammatory disorders. Methods: Monoclonal antibodies (mAb) separately targeting SCF and were generated from immunized mice. A potent neutralizing antibody against each target was selected humanized. Bispecifi...

A series of nonempirical calculations are reported on the excited states of the ethylene molecule using a recent minimum basis set LCAO MO SCF wavefunction. For the lowest excited singlet state of ethylene ( 1Bau) the coupling between the 1r electrons and u electrons is significant: the excitation energy being decreased from 11.98 to 10.17 eV and the oscillator strength from 1.03 to 0.73. This ...

The second order perturbation theory based on the locally projected molecular orbitals is developed. A few test calculations with cc-pVDZ and aug-cc-pVDZ basis sets are carried out for the dimers, (H2O)2 and (HF)2. The charge transfer terms remove the de…ciency of the locally projected self-consistent …eld method for molecular interaction (LP SCF MO MI), and the potential energy curves calculat...