Relativistic calculations of ground and excited states of LiYb molecule for ultracold photoassociation spectroscopy studies

We report a series of quantum-chemical calculations for the ground and some of the low-lying excited states of an isolated LiYb molecule by the spin-orbit multistate complete active space second-order perturbation theory (SO-MS-CASPT2). Potential energy curves, spectroscopic constants, and transition dipole moments (TDMs) at both spin-free and spin-orbit levels are obtained. Large spin-orbit effects especially in the TDMs of the molecular states dissociating to Yb((3)P(0,1,2)) excited states are found. To ensure the reliability of our calculations, we test five types of incremental basis sets and study their effect on the equilibrium distance and dissociation energy of the ground state. We also compare CASPT2 and CCSD(T) results for the ground state spectroscopic constants at the spin-free relativistic level. The discrepancies between the CASPT2 and CCSD(T) results are only 0.01 ? in equilibrium bond distance (R(e)) and 200 cm(-1) in dissociation energy (D(e)). Our CASPT2 calculation in the supermolecular state (R=100 a.u.) with the largest basis set reproduces experimental atomic excitation energies within 3% error. Transition dipole moments of the super molecular state (R=100 a.u.) dissociating to Li((2)P) excited states are quite close to experimental atomic TDMs as compared to the Yb((3)P) and Yb((1)P) excited states. The information obtained from this work would be useful for ultracold photoassociation experiments on LiYb.     

Synthesis of well‐defined aromatic polyesters by chain‐growth polycondensation under suppression of transesterification

For the synthesis of aromatic polyesters with defined molecular weights and narrow molecular weight distributions (MWDs), we investigated the chain‐growth polycondensation of active amide derivatives of 4‐hydroxybenzoic acid, 1a and 1b , having an octyl or 4,7‐dioxaoctyl side chain, respectively. To suppress the transesterification of the polymer backbone with the monomer, the polymerization of 1 was carried out in tetrahydrofuran (THF) at −30 °C in the presence of initiator 2 and Et₃SiH/CsF/18‐crown‐6, which generated a hydride ion as a base in situ. The number‐average molecular weight (M_n) of poly 1a was controlled, and narrow MWDs were maintained, until the [ 1a ]₀/[ 2 ]₀ feed ratio was 14.3 (M_n ≤ 3500), whereas that of poly 1b was controlled until the feed ratio was 30 (M_n ≤ 7250). The difference stemmed from the higher solubility of poly 1b in THF. This chain‐growth polycondensation was applied to the synthesis of a diblock copolyester of 1a and 1b of a defined architecture. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 4109–4117, 2005     

Search for differences in oscillation parameters for atmospheric neutrinos and antineutrinos at Super-Kamiokande

We present a search for differences in the oscillations of antineutrinos and neutrinos in the Super-Kamiokande-I, -II, and -III atmospheric neutrino sample. Under a two-flavor disappearance model with separate mixing parameters between neutrinos and antineutrinos, we find no evidence for a difference in oscillation parameters. Best-fit antineutrino mixing is found to be at (Δm2,sin2 2θ)=(2.0×10(-3) eV2, 1.0) and is consistent with the overall Super-K measurement.     

Synthesis of molecular‐weight‐controlled polyfluorene with boronate at one end

We investigated the synthesis of polyfluorene with a pinacol boronate (PinB) moiety at one end and with controlled molecular weight by means of Suzuki–Miyaura coupling polymerization of pinacol (7‐bromo‐9,9‐dioctyl‐9H‐fluoren‐2‐yl)boronate ( 1 ) with a palladium(0) precatalyst in the presence of pinacol 4‐trifluoromethylphenylboronate ( 2 ) as a chain terminator and CsF/18‐crown‐6 as a base. When we used AmPhos Pd G2, which has a propensity for intramolecular catalyst transfer on a π‐electron face, polyfluorene with the PinB moiety at one end and PhCF₃ (derived from 2 ) at the other end was obtained, and the molecular weight increased in proportion to the feed ratio of [ 1 ]₀/[catalyst]₀, though the molecular weight distribution was broad. Since the molecular weight also linearly increased with respect to the conversion of 1 until the middle stage of polymerization, the polymerization appears to involve chain‐growth polymerization through intramolecular catalyst transfer from the Pd catalyst inserted into the C? Br bond of 1 . The broad molecular weight distribution might be mainly due to slow initiation and slow termination with 2 , rather than polymer–polymer coupling. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019 , 57, 2498–2504     

Training Process of Unsupervised Learning Architecture for Gravity Spy Dataset

Transient noise appearing in the data from gravitational-wave detectors frequently causes problems, such as instability of the detectors and overlapping or mimicking gravitational-wave signals. Because transient noise is considered to be associated with the environment and instrument, its classification would help to understand its origin and improve the detector's performance. In a previous study, an architecture for classifying transient noise using a time–frequency 2D image (spectrogram) is proposed, which uses unsupervised deep learning combined with variational autoencoder and invariant information clustering. The proposed unsupervised-learning architecture is applied to the Gravity Spy dataset, which consists of Advanced Laser Interferometer Gravitational-Wave Observatory (Advanced LIGO) transient noises with their associated metadata to discuss the potential for online or offline data analysis. In this study, focused on the Gravity Spy dataset, the training process of unsupervised-learning architecture of the previous study is examined and reported.     

Chemical amplification method for the determination of selenious acid with bismuthiol II

Summary An amplification method is described for the determination of selenious acid with bismuthiol II. A 9.4 fold amplification is achieved.     

Simultaneous construction of the polymer backbone and side chains by three‐component polycondensation: The synthesis of polyurethanes with allyl side chains from dialdehydes,alkylene N,N′‐bis(trimethylsilyl) carbamates,and allyltrimethylsilane

Polyurethanes with allyl side chains were synthesized by the simultaneous acid‐catalyzed reaction of dialdehydes ( 1 ), alkylene N,N′‐bis(trimethylsilyl) carbamates ( 4 ), and allyltrimethylsilane ( 5 ). When 5 was added to a mixture of 1 , 4 , and the catalyst, a low molecular weight polymer was formed, as well as a large amount of an insoluble gel. However, when a mixture of 1 , 4 , and 5 was added to the catalyst, the formation of gel was depressed, and the desired polyurethanes, consisting of 1 , 4 , and 5 in a molar ratio of 1/1/2, were obtained in good yields. This polyurethane synthesis is unusual in that it concurrently constructs both the polymer backbone and the functional side chains from three starting compounds. © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 40: 1236–1242, 2002