Search results for "Ground state"
showing 10 items of 928 documents
Neutron halos in the excited states of B12
2018
The differential cross sections of the $^{11}\mathrm{B}(d,p)\phantom{\rule{0.16em}{0ex}}^{12}\mathrm{B}$ reaction leading to formation of the ${1}^{+}$ ground state and the 0.95-MeV ${2}^{+}$, 1.67-MeV ${2}^{\ensuremath{-}}$, 2.62-MeV ${1}^{\ensuremath{-}}$, 2.72-MeV ${0}^{+}$, and 3.39-MeV ${3}^{\ensuremath{-}}$ excited states of $^{12}\mathrm{B}$ are measured at ${E}_{d}$ = 21.5 MeV. The analysis of the data is carried out within the coupled-reaction-channels method for the direct neutron transfer and the Hauser-Feshbach formalism of the statistical compound-nucleus model. The spectroscopic factors, asymptotic normalization coefficients, and rms radii of the last neutron in all states stu…
New quantum Monte Carlo formulation for modeling trans-polyacetylene properties: specific heat calculation
2004
Abstract In this paper we propose a new hybridization scheme for numerical simulation based on the determinantal quantum Monte Carlo and analytical model to treat the vibration mode of one-dimensional trans -polyacetylene chain. We use both of the extended Hubbard model (EHM) and Peierls–Hubbard model to compute the specific heat for different assumptions. For both the two models, our results indicate that the behavior of the specific heat is characterized by a maximum. We also introduce the effect of dimerization through Peierls–Hubbard model. In this case it is found that the specific heat magnitude is slightly more important when compared to specific heat value found with the EHM case. M…
Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential
2002
The first three-dimensional ab initio intermolecular potential energy surface of the Ar–CO van der Waals complex is calculated using the coupled cluster singles and doubles including connected triples model and the augmented correlation-consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis set extended with a (3s3p2d1f1g) set of midbond functions. The three-dimensional surface is averaged over the three lowest vibrational states of CO. Rovibrational energies are calculated up to 50 cm−1 above the ground state, thus enabling comprehensive comparison between theory and available experimental data as well as providing detailed guidance for future spectroscopic investigations of highe…
Laser spectroscopy of the ground-state hyperfine structure in H-like and Li-like bismuth
2014
The LIBELLE experiment performed at the experimental storage ring (ESR) at the GSI Helmholtz Center in Darmstadt aims for the determination of the ground state hyperfine (HFS) transitions and lifetimes in hydrogen-like (209Bi82+) and lithium-like (209Bi80+) bismuth. The study of HFS transitions in highly charged ions enables precision tests of QED in extreme electric and magnetic fields otherwise not attainable in laboratory experiments. While the HFS transition in H-like bismuth was already observed in earlier experiments at the ESR, the LIBELLE experiment succeeded for the first time to measure the HFS transition in Li-like bismuth in a laser spectroscopy experiment.
Measurement of the ground state hyperfine splitting in207Pb II
1988
The ground state hyperfine splitting of simply ionized lead has been determined using pulsed laser excitation of electrodynamically confined ions. We obtain ΔV(6P1/2)=12.85(10) GHz
A theoretical study of the low-lying excited states of thieno[3,4-b]pyrazine
2009
The low-lying electronic excited states of thieno[3,4-b]pyrazine have been studied using the multiconfigurational second-order perturbation CASPT2 theory with extended atomic natural orbital basis sets. The CASPT2 results allow for a full interpretation of the electronic absorption and emission spectra and provide valuable information for the rationalization of the experimental data. The nature, position, and intensity of the spectral bands have been analyzed in detail. A preliminary comparative study of the ground-state geometry of thieno[3,4-b]pyrazine has been performed at the coupled cluster single and doubles and density functional theory levels using a variety of correlation-consisten…
Internal Rotation in Propionic Acid: Near-Infrared-Induced Isomerization in Solid Argon
2005
The conformational system of propionic acid (CH3CH2COOH) is studied in solid argon. It is predicted by the ab initio calculations that this molecule has four stable conformers. These four structures are denoted Tt, Tg+/-, Ct, and Cg+/-, and they differ by the arrangement around the C-O and Calpha-C bonds. The ground-state Tt conformer is the only form present at 8 K after deposition of an argon matrix containing propionic acid. For the CH3CH2COOH and CH3CH2COOD isotopologues, narrow-band excitation of the first hydroxyl stretching overtone of the conformational ground state promotes the Calpha-C and C-O internal rotations producing the Tg+/- and Ct conformers, respectively. A subsequent vib…
A Three-State Model for the Photophysics of Adenine
2006
An ab initio theoretical study at the CASPT2 level is reported on minimum energy reaction paths, state minima, transition states, reaction barriers, and conical intersections on the potential energy hypersurfaces of two tautomers of adenine: 9H- and 7H-adenine. The obtained results led to a complete interpretation of the photophysics of adenine and derivatives, both under jet-cooled conditions and in solution, within a three-state model. The ultrafast subpicosecond fluorescence decay measured in adenine is attributed to the low-lying conical intersection (gs/pipi* La)(CI), reached from the initially populated 1(pipi* La) state along a path which is found to be barrierless only in 9H-adenine…
Effect of opsin on the shape of the potential energy surfaces at the conical intersection of the Rhodopsin chromophore
2008
Abstract In order to disentangle the role of the protein in the control of the photoisomerization of the chromophore of the visual pigment Rhodopsin, we compare the structure of the ground and excited potential energy surfaces of gas-phase and opsin-embedded 11- cis retinal chromophore at the corresponding (lowest energy) conical intersections. It is shown that, along the branching plane, the asymmetric opsin environment destabilizes one of the ground state relaxation channels emerging from the conical intersection. This suggests that opsin promotes the formation of the product (bathorhodopsin) via enhanced decay probability along the all- trans exit channel. In contrast, in the gas-phase n…
Unified model for the ultrafast decay of pyrimidine nucleobases.
2006
Ultrafast decay processes detected after absorption of UV radiation in gas-phase pyrimidine nucleobases uracil, thymine, and cytosine are ascribed to the barrierless character of the pathway along the low-lying 1(pipi*) hypersurface connecting the Franck-Condon region with an out-of-plane distorted ethene-like conical intersection with the ground state. Longer lifetime decays and low quantum yield emission are on the other hand related to the presence of a 1(pipi*) state planar minimum on the S1 surface and the barriers to access other conical intersections. A unified model for the three systems is established on the basis of accurate multiconfigurational CASPT2 calculations, whereas the ef…