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1.
The proposal of hunting theH-particle taking advantage of antiproton annihilation at rest on3He is discussed. The obtained K* beam should allow one to obtain a flux ofΞ ? with momentum low enough to optimize the fusion probability (ΞN) to give anH. The experimental apparatus to detectH-events as the only missing mass of the fully reconstructed reaction¯p 3He →KKπ + H is the OBELIX Spectrometer at LEAR. A detailed Monte Carlo simulation of the overall acceptance of OBELIX for the above reaction is performed. The obtained final rate shows the feasibility of the experiment also in a not dedicated detector like OBELIX. 相似文献
2.
Jonathan A. Yoffe Gerald M. Maggiora A.Terry Amos 《Theoretical chemistry accounts》1981,58(2):137-144
Stieltjes conditions and the ratio test provide necessary but not sufficient conditions onS(-2k) dipole sums. If the dipole sums are accurate the associated [n, n –1] Padé approximant provides a better representation of (), the frequency-dependent dipole polarizability, than a truncated series expression and, in addition, should bound () below. It is shown how constraints on the dipole sums effect the form of the [2,1] Padé approximant and an additional constraint is derived that ensures the analyticity of the approximant on 0 < 1. There then follows a discussion of the reliability of available literature dipole sum values for small molecules containing H, C, N and O. 相似文献
3.
P. Duane Walker Paul G. Mezey Gerald M. Maggiora Mark A. Johnson James D. Petke 《Journal of computational chemistry》1995,16(12):1474-1482
The shape group method (SGM) and the associated (a,b)-parameter maps provide a detailed shape characterization of molecular charge distributions. This method is applied to the study of the variations of shape and conjugation of conformers of 2-phenyl pyrimidine in their electronic ground state. Within the SGM framework, the method of (a,b)-parameter maps provides a concise, nonvisual, algorithmic technique for shape characterization of molecules with fixed nuclear geometries. Moreover, shape codes derived from the (a,b)-parameter maps afford a practical means for efficiently storing the shape properties of molecules in an electronic database. The shape codes of two or more charge distributions can be compared directly, and numerical measures of molecular shape similarity can be computed using a technique that is simple, fast, and inexpensive, especially in relation to direct, pairwise comparisons of electronic charge densities. The quantitative and automated nature of the method suggests applications in the field of computer-aided molecular design. In this study, the method is used for the first time to determine detailed numerical shape codes and shape similarity measures for a nontrivial conformational problem involving changes in energy and in conjugation. Numerical shape similarity measures of eight conformers of 2-phenyl pyrimidine are determined and correlated with variations in conformational energy and conjugation. The competing effects of steric repulsion and conjugation lead to important correlations between conformational energy and shape. © 1995 John Wiley & Sons, Inc. 相似文献
4.
Dale Spangler Ian Henderson Williams Gerald M. Maggiora 《Journal of computational chemistry》1983,4(4):524-541
Quantum mechanical calculations of the geometric, energetic, electronic, and vibrational features of a transition structure for gas-phase water–formaldehyde addition (FW1?) are described, and a new transition-structure search algorithm is presented. Basis-set-dependent effects are assessed by comparisons of computed properties obtained from self-consistent field (SCF) molecular orbital (MO) calculations with STO-3G, 4-31G, and 6-31G** basis sets in the absence of electron correlation. The results obtained suggest that STO-3G-level calculations may be sufficiently reliable for the prediction of the transition structure of FW1? and for the transition structures of related carbonyl addition reactions. Moreover, the calculated activation energy for formation of FW1? from water and formaldehyde (?44 kcal mol?1) is very similar in all three basis sets. However, the energy of formaldehyde hydration predicted by STO-3G (? ?45 kcal mol?1) is about three times larger than that predicted by the other two basis sets, with the activation energy for dihydroxymethane dehydration also being too large in STO-3G. Calculated force constants in all three basis sets are generally too large, leading to vibrational frequencies that are also too large. However, uniformly scaled force constants (in internal coordinates) give much better agreement with experimental frequencies, scaled 4-31G force constants being slightly superior to scaled STO-3G force constants. 相似文献
5.
In this paper, work on a new model,an augmented ribbon model, for describing a number of features of primary, secondary, and super-secondary protein structure in a qualitative but mathematically rigorous way is discussed. The structural features that can be treated by the model include connectivity, directionality, chirality, orientation, and proximity which, in many cases, are difficult to deal with using more traditional structural representations (e.g. wireframe, ball-and-stick, or space-filling CPK). In practice, the information encoded in the augmented ribbon model is represented by a labelled, directed graph (digraph) which provides an efficient means for storing and analyzing the information on computers. This opens the way to computer-based analyses of proteins and for the application of similarity methods that have been shown to be quite useful in treating small molecules. 相似文献
6.
7.
Balestra F Bedfer Y Bertini R Bland LC Brenschede A Brochard F Bussa MP Choi S Colantoni ML Dressler R Dzemidzic M Faivre JC Ferrero A Ferrero L Foryciarz J Fröhlich I Frolov V Garfagnini R Grasso A Heinz S Jacobs WW Kühn W Maggiora A Maggiora M Manara A Panzieri D Pfaff HW Piragino G Popov A Ritman J Salabura P Tchalyshev V Tosello F Vigdor SE Zosi G;DISTO Collaboration 《Physical review letters》2002,89(9):092001
Total and differential cross sections for the exclusive reaction pp-->pp rho observed via the pi(+)pi(-) decay channel have been measured at p(beam)=3.67 GeV/c. The observed total meson production cross section is determined to be (23.4+/-0.8+/-8) mu b and is significantly lower than typical cross sections used in model calculations for heavy-ion collisions. The differential cross sections measured indicate a strong anisotropy (approximately cos(theta(CM)(rho)) in the rho(0) meson production. 相似文献
8.
J.D. Petke Gerald M. Maggiora Lester L. Shipman Ralph E. Christoffersen 《Journal of Molecular Spectroscopy》1978,73(2):311-331
Ab initio configuration interaction wavefunctions and energies are reported for the ground state and many low-lying singlet and triplet states of magnesium chlorin and chlorin, and are employed in an analysis of the electronic absorption spectra of these systems.In chlorin, the calculated visible spectrum consists of two states, the lower energy, y-polarized state exhibiting moderate absorption intensity in contrast to the very weak absorption of the higher energy x-polarized state. The configurational composition of both states is well described by the four-orbital model. Five states are responsible for the Soret band envelope. A moderately intense y-state lies under the low energy edge of the band envelope, while two x-polarized states of moderate and strong intensity, respectively, are responsible for the band maximum. The final two states lie at the high energy edge of the Soret band and introduce a measure of asymmetry into the band envelope. Two states of very weak oscillator strength are also found in this region of the spectrum. All the Soret states are of complex configurational composition, and several of the higher lying states contain contributions from doubly excited configurations.The calculated visible spectrum of magnesium chlorin also consists of two states, with the weakly absorbing x-polarized state lying approximately 200 cm?1 lower in energy than the moderately intense y-polarized state. The configurational composition of both states is well described by the four-orbital model. Four states constitute the bulk of the intensity in the Soret band envelope. In distinction to chlorin, the moderately intense state at the low energy edge of the band envelope is x-polarized. Two intense states of y- and x-polarization, respectively, constitute the band maximum region, and a single x-polarized state of moderately strong intensity can be assigned to the high energy shoulder of the band envelope. Two other weakly absorbing states are also found in this region, along with another weakly absorbing state of mixed in-plane and out-of-plane polarization. No clearly defined states are observed. As was the case for chlorin, all the Soret states are of complex configurational composition, and some of the higher energy states contain significant contributions from doubly excited configurations.Chlorin and magnesium chlorin both possess three states which lie below S1 and a single which lies slightly above S2. All four of the low-lying states in each molecule are well described by the four-orbital model, with T1 being essentially a single configuration in each case. The remainder of the states are clustered in the same energetic region as the comparable Soret states, with comparably complex configurational compositions.Dipole moments and charge distributions for low-lying singlet and triplet states are also reported, and are used to rationalize chemical reactivity characteristics. 相似文献
9.
All-valence-electron SCF MO CI calculations of the spectra of dianion and free base porphin were performed. Comparisons are made with other SCF MO CI calculations and with experiment. The results obtained are seen to be in reasonable agreement with experiment. Characteristics of the calculated band between the usual L and M bands are also discussed. 相似文献
10.
I. Gnesi N. Angelov M. Artoni S. Baginyan F. Balestra Yu. Batusov P. Batyuk I. Belolaptikov A. Bianconi T. Blokhintseva M. Chiosso M. L. Colantoni M. Corradini A. Dem’yanov V. Drozdov V. Frolov R. Garfagnini A. Grasso V. Grebenyuk V. Ivanov A. Kirilov V. Kovalenko E. Lodi Rizzini V. Lyashenko A. Maggiora A. Moiseenko V. Panyushkin D. Panzieri B. Parsamyan G. Piragino G. Pontecorvo A. Rozhdestvensky N. Russakovich E. Scalas M. Schepkin F. Tosello L. Venturelli G. F. Zosi 《The European Physical Journal A - Hadrons and Nuclei》2011,47(1):1-10