Search results for "Formalism"
showing 10 items of 357 documents
The vibrational levels of methane obtained from analyses of high-resolution spectra
2006
International audience; Methane and its tetrahedral isotopologues are spherical-top molecules whose high-resolution rovibrational spectra can only be analyzed in detail, thanks to sophisticated symmetry-adapted tensorial models. However, the effective Hamiltonian parameters of such models do not give direct access to the positions of the vibrational sublevels. In this paper, we present a calculation of the vibrational level positions for 12CH4, 13CH4, 12CD4 and 13CD4 performed using the effective Hamiltonian parameters obtained through recent analyses. We also include the results of a re-analysis of the octad system of 12CH4 performed with a higher order of the development which slightly im…
Activity coefficients and Donnan coion exclusion in charged membranes with weak-acid fixed charge groups
1998
Abstract We have studied theoretically the effects that the dissociation equilibrium of weak-acid fixed charge groups (e.g. carboxyl groups) exerts on the mean activity coefficients in charged membranes using a Donnan formalism. The model calculations indicate that unless carbon dioxide is excluded from the external aqueous solution, the pH of the membrane solution can be low enough to affect significantly the effective fixed charge concentration and the coion exclusion when the membrane fixed charge concentration is high compared with the external solution salt concentration. Although this problem was already pointed out in previous studies, the possibility that the pH and salt concentrati…
Adiabatic evolution of quantum-mechanical systems
1991
A description of the adiabatic approximation in terms of the time-evolution operator is presented. Corrections to the approximation are studied, and it is seen that these can be obtained in a simple way in the case of a rapidly oscillating Hamiltonian.
Functional Derivative Approach
2001
Let us now leave the path integral formalism temporarily and reformulate operatorial quantum mechanics in a way which will make it easy later on to establish the formal connection between operator and path integral formalism. Our objective is to introduce the generating functional into quantum mechanics. Naturally we want to generate transition amplitudes. The problem confronting us is how to transcribe operator quantum mechanics as expressed in Heisenberg’s equation of motion into a theory formulated solely in terms of c-numbers. This can be achieved either by Schwinger’s action principle or with the aid of a generation functional defined as follows:
Application of molecular topology to the prediction of antifungal activity for a set of dication-substituted carbazoles, furans and benzimidazoles
2003
In this paper, the endpoint is the application of molecular topology to the search of QSAR relations into a group of dicationsubstituted carbazoles, furans and benzimidazoles, all showing antifungal activity against C. albicans. Mathematical and statistical methods such as linear regression and discriminant analysis, are used to goal. The obtained results clearly show a high efficiency of the formalism on the prediction and classification of antifungal activity. 83% of the compounds showing MIC , 10 mg/ml (active group) are correctly classified, whilst 100% overall accuracy is achieved for those compounds showing MIC . 100 mg/ml (inactive group). q 2003 Elsevier Science B.V. All rights rese…
Dynamically generated N* resonances from the interaction of two mesons and a baryon
2009
We have studied the ππN system and coupled channels by using of the Faddeev equations and two N* and one Δ states, all of them with JP = 1/2+, have been found in the formalism as dynamically generated states. In addition, signatures for a new N* resonance with JP = 1/2+ are found around an energy of 1920 MeV in the three-body center of mass system.
The formal method in Germany and Russia : the beginnings of European psycholinguistics
2018
Abstract German–Austrian psychology is a direct source of the European formalism movement both in the German context (Germany, Austria) as well as in Russia. This interest of the formalists in the corporeal component of linguistic and literary production has resulted in a particular research stream, which could be defined as a ‘linguo-somatic orientation’. In particular, this is the case of Alois Riegl’s [1] perceptive ‘tactile–optical’ method; Adolf von Hildebrand’s [2] architectonic conception; Konrad Fiedler’s [3] ‘sensorial aesthetics’; W. Wölfflin’s [4] ‘basic concepts’ of the art history, W. Worringer’s [5] psychological arts typology as well as Oskar Walzel’s sound-corporeal poetics …
Black Holes in Extended Gravity Theories in Palatini Formalism
2013
We consider several physical scenarios where black holes within classical gravity theories including R 2 and Ricci-squared corrections and formulated a la Palatini can be analytically studied.
Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
2019
In this second part of our series on the recently proposed many-body expanded full configuration interaction (MBE-FCI) method, we introduce the concept of multideterminantal expansion references. Through theoretical arguments and numerical validations, the use of this class of starting points is shown to result in a focussed compression of the MBE decomposition of the FCI energy, thus allowing chemical problems dominated by strong correlation to be addressed by the method. The general applicability and performance enhancements of MBE-FCI are verified for standard stress tests such as the bond dissociations in H$_2$O, N$_2$, C$_2$, and a linear H$_{10}$ chain. Furthermore, the benefits of em…
Calculations of Starting Currents and Frequencies in Frequency-Tunable Gyrotrons
2012
Cold cavity and self-consistent formalisms for starting current and frequency calculations in frequency-tunable gyrotrons are summarized. Numerical solution schemes of the corresponding equations are discussed. A specific case is analyzed in detail.