Complete basis set limit calculations are carried out for the fcc lattices of solid neon and argon, using secondto fourth-order Møller-Plesset theory, MP2–MP4, and coupled-cluster calculations, CCSD T , to describe electron correlation within a many-body expansion of the interaction potential up to third order. A correct description of the three-body Axilrod-Teller-Muto term for the solid state...

Let V be an l−dimensional real vector space. A subspace arrangement A is a finite collection of affine subspaces in V . There is no assumption on the dimension of the elements of A. Let M(A) = V −∪A∈AA be the complement of A. A method of calculating the additive structure of H(M(A)) was given in [G-MP] using stratified Morse theory, proving that H(M(A)) depends only on the set of all intersecti...

Wavefunction-less, density matrix-based approach to computational quantum chemistry is briefly discussed. Implementation of second-order MøllerPlesset Perturbation Method energy and dipole moment calculations within the new paradigm is presented. Efficiency and reliability of the method is analyzed.

This paper is a subsequent paper of [MP2]. Here we consider the irreducible components of Springer fibres (or orbital varieties) for two-column case in GLn. We describe the intersection of two irreducible components, and specially give the necessary and sufficient condition for this intersection to be of codimension one. This work find some motivations in the conjecture 6.3 of Kazhdan and Luszt...

The mechanisms of the gas-phase elimination kinetics of 1-chloro-3-methylbut-2-ene and 3-chloro-3-methylbut-1ene and their interconversion have been examined at MP2 and DFT levels of theory. These halide substrates yield isoprene and hydrogen chloride. The results MPW1PW91 calculations agree with the experimental kinetic parameters showing the elimination reaction occurs at greater rate for 1-c...

The perception of mobile payment procedures’ security by the customer is one major factor for the market breakthrough of the according systems. In this paper we examine security issues in mobile payment from the viewpoint of customers. Based on theoretical research we analyze empirical data from the MP2 mobile payment study with 8295 respondents in order to develop a set of dimensions, categori...

The Monte Carlo generator MERADGEN 1.0 for the simulation of radiative events in parity conserving doubly-polarized Møller scattering has been developed. Analytical integration wherever it is possible provides rather fast and accurate generation. Some numerical tests and histograms are presented.

A detailed investigation of the reaction path for the thermal w x rearrangement of 3,4-dihydro-1a H-azirine 2,3-c pyrrol-2-one to yield a cyanoketene]formaldimine complex is carried out at the MP2r6-31G* and B3LYPr6-31G* levels of theory. The ring opening of the five-membered pyrrolinone ring and the formation of the nitrile group takes place in a concerted manner, presenting a significant stra...