Qβ measurements of 158, 159Pm , 159, 161Sm , 160-165Eu , 163Gd and 166Tb using a total absorption BGO detector

Q _β values of the neutron-rich isotopes of ^160-165Eu and ¹⁶³Gd were measured for the first time using a total absorption bismuth germanate (BGO) detector, and previously obtained data on ^{158, 159}Pm , ^{159, 161}Sm and ¹⁶⁶Tb were re-analyzed. These radioactive sources were prepared by an on-line mass separator (Tokai-ISOL) following the ²³⁸U (p,f reaction. The deduced Q _β values are the following: 6085(80)keV for ¹⁵⁸Pm , 3805(65)keV for ¹⁵⁹Sm , 5460(140)keV for ¹⁵⁹Pm , 4705(60)keV for ¹⁶⁰Eu , 5065(130)keV for ¹⁶¹Sm , 3705(60)keV for ¹⁶¹Eu , 5575(60)keV for ¹⁶²Eu , 4690(70)keV for ¹⁶³Eu , 3170(70)keV for ¹⁶³Gd , 6430(70)keV for ¹⁶⁴Eu , 5800(120)keV for ¹⁶⁵Eu , and 4695(70)keV for ¹⁶⁶Tb . Moreover, the deduced mass excesses and two-neutron separation energies ( S _2n values) were compared with those of the atomic mass evaluations and theoretical predictions.     

Energetic and structural characterization of 2‐R‐3‐methylquinoxaline‐1,4‐dioxides (R = benzoyl or tert‐butoxycarbonyl): experimental and computational studies

The gaseous standard molar enthalpies of formation of two 2‐R‐3‐methylquinoxaline‐1,4‐dioxides (R = benzoyl or tert‐butoxycarbonyl), at T = 298.15 K, were derived using the values for the enthalpies of formation of the compounds in the condensed phase, measured by static bomb combustion calorimetry, and for the enthalpies of sublimation, measured by Knudsen effusion, using a quartz crystal oscillator. The three dimensional structure of 2‐tert‐butoxycarbonyl‐3‐methylquinoxaline‐1,4‐dioxide has been obtained by X‐ray crystallography showing that the two N? O bond lengths in this compound are identical. The experimentally determined geometry in the crystal is similar to that obtained in the gas‐phase after computations performed at the B3LYP/6‐311 + G(2d,2p) level of theory. The experimental and computational results reported allow to extend the discussion about the influence of the molecular structure on the dissociation enthalpy of the N? O bonds for quinoxaline 1,4‐dioxide derivatives. As found previously, similar N? O bond lengths in quinoxaline‐1,4‐dioxide compounds are not linked with N? O bonds having the same strength. Copyright © 2007 John Wiley & Sons, Ltd.     

A multichannel Raman spectrometry study of polyacetylene isomerization induced by laser irradiation

The multichannel Raman spectrometry has been used in the study of the isomerization reaction of an 80% cis PA film into a trans PA, using a laser beam for a double purpose. It is employed simultaneously as an activation agent inducing the isomerization reaction and the Raman diffusion. In each experience, the power of the laser beam Pⁱ(λ) was equivalent to the temperature. Twelve spectra have been recorded at different time periods tj = j·dt. The integrations of the Raman intensities related to two selected bands were numerically calculated.We also proposed an original method for the determination of the isomeric composition. A quantitative relationship between the equilibrium temperature and the laser beam power (in the range of laser power: 30 < Pⁱ(λ) < 300 mW) has been found. An estimate number of isomerized molecules N₀ and then a correction factors f_cis and f_trans were also obtained.     

Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules

We present a new computational method with associated computer program TROVE (Theoretical ROVibrational Energies) to perform variational calculations of rovibrational energies for general polyatomic molecules of arbitrary structure in isolated electronic states. The (approximate) nuclear kinetic energy operator is represented as an expansion in terms of internal coordinates. The main feature of the computational scheme is a numerical construction of the kinetic energy operator, which is an integral part of the computation process. Thus the scheme is self-contained, i.e., it requires no analytical pre-derivation of the kinetic energy operator. It is also general, since it can be used in connection with any internal coordinates. The method represents an extension of our model for pyramidal XY₃ molecules reported previously [S.N. Yurchenko, M. Carvajal, P. Jensen, H. Lin, J.J. Zheng, W. Thiel, Mol. Phys. 103 (2005) 359]. Non-rigid molecules are treated in the Hougen-Bunker-Johns approach [J.T. Hougen, P.R. Bunker, J.W.C. Johns, J. Mol. Spectrosc. 34 (1970) 136]. In this case, the variational calculations employ a numerical finite basis representation for the large-amplitude motion using basis functions that are generated by Numerov-Cooley integration of the appropriate one-dimensional Schrödinger equation.     

Miscibility of polycarbonates with copolymers containing cyclohexylmethacrylate

We prepared various copolymers containing styrene and methacrylates to examine their miscibility with polycarbonates such as bisphenol A polycarbonate (PC), dimethylpolycarbonate (DMPC), and tetramethylpolycarbonate (TMPC). Among the various copolymers examined, poly(methyl methacrylate‐co‐cyclohexylmethacrylate) [P(MMA–CHMA)] copolymers containing proper amounts of cyclohexylmethacrylate (CHMA) formed miscible blends with PC and DMPC, whereas TMPC did not form a miscible blend with P(MMA–CHMA). However, TMPC was miscible with poly(styrene‐co‐cyclohexylmethacrylate) [P(S–CHMA)] copolymers containing less than about 40 wt % CHMA, whereas PC and DMPC were always immiscible with P(S–CHMA). Miscible blends exhibited lower critical solution temperature (LCST)‐type phase behavior. Binary interaction energies were calculated from the observed phase boundaries with lattice–fluid theory combined with a binary interaction model. The quantitative interaction energy of each binary pair indicated that the phenyl ring substitution of polycarbonate with methyl groups did not lead to interactions that were favorable for miscibility with methyl methacrylate (MMA) and CHMA, but it did lead to favorable interactions with styrene. The addition of CHMA to MMA initially increased the LCST but ultimately led to immiscibility with PC and DMPC; however, addition of CHMA to styrene always decreased the LCST with TMPC. The increased LCST of PC or DMPC blends stemmed from intramolecular repulsion between MMA and CHMA, whereas the decreased LCST of TMPC/P(S–CHMA) blends with CHMA content came from negative interaction energy between styrene and CHMA. © 2001 John Wiley & Sons, Inc. J Polym Sci Part B: Polym Phys 39: 1948–1955, 2001     

Study of 169Hf at high rotational frequency

High-spin properties of the nucleus ¹⁶⁹Hf have been studied through the fusion evaporation reaction ⁹⁶Zr(⁷⁶Ge,3n)¹⁶⁹Hf at a beam energy of 310 MeV. The known rotational bands have been extended considerably and 6 new bands have been established, four of which form coupled bands with pronounced M1 connections. Quasiparticle assignments are suggested for the new band structures, and it appears that coupling to vibrational degrees of freedom plays a role. Both coupled bands involve the excitation of quasiprotons. In the region of highest spin, a large alignment gain is interpreted in terms of a mixed crossing where an h _9/2 and an h _11/2 quasiproton provide the two signatures of the aligning configuration. Received: 23 March 2001 / Accepted: 20 September 2001     

Beyond the N = 50 shell closure: High-spin excitations of 87Kr and ground-state spin of 87Br

The ⁸⁷Kr nucleus has been produced as fission fragment in the fusion reaction ¹⁸O + ²⁰⁸Pb at 85MeV bombarding energy and studied with the Euroball IV array. High-spin states of this neutron-rich isotope have been identified for the first time. Its level scheme has been obtained up to 6.3MeV excitation energy and spin I ∼ 23/2ℏ. Its structure is interpreted by analogy with those of the heavier isotones. The proposed configurations involve both proton and neutron excitations from several sub-shells located close to the Fermi levels, particularly νd_5/2, πp_3/2f_5/2 and πg_9/2. Moreover, a revised spin value of 5/2^- for the ⁸⁷Br ground state is proposed.     

Phenomenology of the Λ/Σproduction ratio in pp collisions

We show that the recently measured asymmetry in helicity-angle spectra of the Λ-hyperons, produced in the reaction pp → K ⁺Λp reaction, and the energy dependence of the total pp → K ⁺Λp cross-section can be explained consistently by the same Λp final-state interaction. Assuming that there is no final-state interaction in the Σ⁰ p channel, as suggested by the available data for the reaction pp → K ⁺Σ⁰ p, we can also reproduce the energy dependence of the Λ/Σ⁰ production ratio and, in particular, the rather large ratio observed near the reaction thresholds. The nominal ratio of the Λ and Σ⁰ production amplitudes squared, i.e. when disregarding the final-state interaction, turns out to be about 3, which is in line with hyperon production data from proton and nuclear targets available at high energies.     

Partial atomic multipoles for internally consistent microelectrostatic calculations

An extension of the extant microelectrostatic methodologies, based on the concept of distributed generalized polarizability matrix derived from the Coupled Perturbed Hartree–Fock (CPHF) equations, is proposed for self‐consistent calculation of charge carrier and charge‐transfer (CT) state electrostatic energies in molecular solids, including the doped, defected and disordered ones. The CPHF equations are solved only once and the generalized molecular polarizability they yield enables low cost iterations that mutually adjust the molecular electronic distributions and the local electric field in which the molecules are immersed. The approach offers a precise picture of molecular charge densities, accounting for atomic partial multipoles up to order 2, which allows one to reproduce the recently reported large charge‐quadrupole contributions to CT state energies in low‐symmetry local environments. It is particularly well suited for repetitive calculations for large clusters (up to 300,000 atoms), and may potentially be useful for describing electrostatic solvent effects. © 2017 Wiley Periodicals, Inc.