A5029486270- Molecular Spectroscopy and Structure
- Advanced Chemical Physics Studies
- Atmospheric Ozone and Climate
- Spectroscopy and Laser Applications
- Astrophysics and Star Formation Studies
- Spectroscopy and Quantum Chemical Studies
- Quantum, superfluid, helium dynamics
- Molecular spectroscopy and chirality
- Atomic and Molecular Physics
- Quantum chaos and dynamical systems
- Stellar, planetary, and galactic studies
- Cold Atom Physics and Bose-Einstein Condensates
- Media and Digital Communication
- Inorganic Fluorides and Related Compounds
- Journalism and Media Studies
- Atmospheric chemistry and aerosols
- Chemical Thermodynamics and Molecular Structure
- Advertising and Communication Studies
- Astronomical Observations and Instrumentation
- Quantum Mechanics and Non-Hermitian Physics
- Media, Journalism, and Communication History
- Advanced Chemical Sensor Technologies
- Atomic and Subatomic Physics Research
- Phase Equilibria and Thermodynamics
- Dark Matter and Cosmic Phenomena
Universidad de Huelva
2015-2024
Universidad de Granada
2017-2024
University of Maribor
2023
Instituto de Estudios Avanzados
2023
Zhejiang Normal University
2023
Trinity College Dublin
2023
University of Connecticut
2023
Universidad de San Miguel
2021
Universitat de Miguel Hernández d'Elx
2015-2018
Fundación Para La Investigación Y Gestión En Servicios de Salud
2013
Phosphorus plays an essential role in the chemistry of living organisms, being present several fundamental biomolecules. The investigation chemical reactions taking place different astronomical environments involving phosphorus-containing molecules is for understanding how these species are produced and destroyed. Ultimately, it can help unravel pathways that lead to important prebiotic molecules. monoxide (PO) phosphorus nitride (PN) key reservoirs Interstellar Medium (ISM). Understanding...
<i>Context. <i/>Laboratory measurements and analysis of the microwave millimeter-wave spectra potential interstellar molecules are a prerequisite for their subsequent identification by radioastronomical techniques. The spectral provides spectroscopic parameters that used in assignment procedure laboratory spectra, also predict frequencies transitions not measured with high degree precision. <i>Aims. <i/>An experimental study its theoretical is presented <sup>13<sup/>C<sub>2<sub/>-methyl...
New centimeter-wave (7–80 GHz) and submillimeter-wave (580–661 spectra of a deuterated species methyl formate (DCOOCH3) have been measured. Transitions with maximum value J = 64 K 36 assigned fitted together previous measurements. The internal rotation this compound was treated using the so-called rho axis method. A total 1703 transitions were Only 24 parameters employed in final fit, which has an rms deviation 94.2 kHz. dipole moment nuclear quadrupole coupling constants specie also...
Context. Astronomical survey of interstellar molecular clouds needs a previous analysis the spectra in microwave and sub-mm energy range to be able identify them. We obtained very accurate spectroscopic constants comprehensive laboratory rotational spectra. These can used predict transition frequencies that were not measured precisely.
The carbon dioxide Raman spectrum is simulated within an algebraic approach based on curvilinear coordinates in a local representation. two main advantages of the present are possible connection with configuration space and correct description systems either or normal mode character. system Hamiltonian polarizability tensor expanded terms coordinates. turn into coordinates, obtaining representation bosonic operators. A canonical transformation maps operators final step anharmonization...
Ab initio coupled cluster calculations with single and double substitutions a perturbative treatment of connected triple [CCSD(T)] have been carried out to generate six-dimensional (6D) potential energy surfaces (PES) dipole moment (DMS) for the electronic ground state ammonia. Full 6D-PES 6D-DMS (14400 points) were computed augmented correlation-consistent triple-zeta basis (aug-cc-pVTZ). For selected number points (420 in C3v symmetry 1260 lower symmetry), more accurate energies (CBS+)...
We present a new model for the rotation-vibration motion of pyramidal XY3 molecules, based on Hougen–Bunker–Johns approach. Inversion is treated as large-amplitude motion, while small-amplitude vibrations are described by linearized stretching and bending coordinates. The rotation–vibration Schrödinger equation solved variationally. report three applications to 14NH3 using an analytic potential function derived from high-level ab initio calculations. These address J = 0 vibrational energies...
Context. Hot cores in molecular clouds, such as Orion KL, Sgr B2, W51 e1/e2, are characterized by the presence of molecules at sufficiently high temperatures to populate their low-frequency vibrationally excited states significantly. Complex organic molecules, methyl formate, ethyl cyanide or dimethyl ether, a dense spectrum both ground state and lines from certainly participate spectral confusion.
We have surveyed a sample of massive star-forming regions located over range distances from the Galactic center for methyl formate, HCOOCH3, and its isotopologues H13COOCH3 HCOO13CH3. The observations were carried out with APEX telescope in frequency 283.4–287.4 GHz. Based on observations, we report tentative detections 13C-methyl formate isotopologue HCOO13CH3 toward following four regions: Sgr B2(N-LMH), NGC 6334 IRS 1, W51 e2, G19.61-0.23. In addition, used 1 mm ALMA science verification...
We report the first detection and high angular resolution (1.8" $\times$ 1.1") imaging of acetic acid (CH$_3$COOH) gGg$^{\prime}$--ethylene glycol (gGg$^{\prime}$(CH$_2$OH)$_2$) towards Orion Kleinmann--Low nebula. The observations were carried out at $\sim$1.3mm with ALMA during Cycle~2. A notable result is that spatial distribution ethylene emission differs from other O-bearing molecules within Orion-KL. Indeed, while typical species harbors a morphology associated "V-shape" linking Hot...
We present an extension of the Hamiltonian two dimensional limit vibron model encompassing all possible interactions up to four-body operators. apply this modeling experimental bending spectrum fourteen molecules. The degrees freedom selected molecular species include situations: linear, bent, and nonrigid equilibrium structures; demonstrating flexibility algebraic approach, that allows for consideration utterly different physical cases with a general formalism single Hamiltonian. For each...
We characterize excited state quantum phase transitions in the two dimensional limit of vibron model with fidelity susceptibility, comparing obtained results information provided by participation ratio. As an application, we locate eigenstate closest to barrier linearity and determine linear or bent character different overtones for particular bending modes six molecular species. perform a fit use optimized eigenvalues eigenstates three cases make recently published other cases.
We report theoretical values for the transition moments of an extensive set vibrational bands in electronic ground state N14H3. For selected bands, we have further made detailed simulations rotational structure. The calculations are carried out by means recently developed computational procedures describing nuclear motion and based on a high-level ab initio potential energy surface, dipole moment surfaces, NH3. reported intensity compared to, found to agree very well with, corresponding...
In this work the analysis of equivalent rotations from permutation inversion group formalism is revisited. We emphasize that explicit knowledge changes in Euler angles are not required order to determine transformation a given symmetry operation causes rotational functions when dealing with formalism. Indeed, matrix elements provided by single Wigner's D (j)(R) function. Taking advantage this, we propose projection approach build rovibrational methane. This focuses on relevance isomorphism...
Highly correlated ab initio methods are used for the spectroscopic characterization of ethyl mercaptan (CH3CH2 (32)SH, ETSH) and dimethyl sulfide (CH3 (32)SCH3, DMS), considering them on vibrational ground excited torsional states. Since both molecules show non-rigid properties, energy barriers splittings provided. Equilibrium geometries corresponding rotational constants calculated by means a composite scheme based CCSD(T) calculations that accounts extrapolation to complete basis set limit...
Recent works have shown that the spectroscopic access to highly excited states provides enough information characterize transition in isomerization reactions. Here, we show about state of bond-breaking HCN–HNC reaction can also be achieved with two-dimensional limit algebraic vibron model. We describe system's bending vibration Hamiltonian and use its classical state. Using either coherent formalism or a recently proposed approach by Baraban [ Science 2015, 350, 1338–1342], obtain an...
In most cases, excited-state quantum phase transitions can be associated with the existence of critical points (local extrema or saddle points) in a system's classical limit energy functional. However, an transition might also stem from lowering asymptotic corresponding One such example occurs two-dimensional (2D) vibron model, once anharmonic term form quadratic bosonic number operator is added to Hamiltonian. This case has been studied broken-symmetry [P\'erez-Bernal and \'Alvarez-Bajo,...
Excited-state quantum phase transitions (ESQPTs) strongly influence the spectral properties of collective many-body systems, changing degeneracy patterns in different phases. Level degeneracies turn affect system's dynamics. We analyze dependence on size two-level boson models with a $u(n+1)$ dynamical algebra, where $n$ is number degrees freedom. Below ESQPT critical energy these models, gap between neighboring levels that belong to symmetry sectors gets close zero as system increases....