Search results for " molecule"
showing 10 items of 1523 documents
The observation of vibrating pear-shapes in radon nuclei
2019
6 pags., 4 fig.s, 1 tab. -- Open Access funded by Creative Commons Atribution Licence 4.0
Transition-Dipole Moments for Electronic Excitations in Strong Magnetic Fields Using Equation-of-Motion and Linear Response Coupled-Cluster Theory
2019
An implementation of transition-dipole moments at the equation-of-motion coupled-cluster singles-doubles (EOM-CCSD) and CCSD linear response (LR) levels of theory for the treatment of atoms and molecules in strong magnetic fields is presented. The presence of a finite magnetic field leads, in general, to a complex wave function and a gauge-origin dependence, necessitating a complex computer code together with the use of gauge-including atomic orbitals. As in the field-free case, for EOM-CC, the evaluation of transition-dipole moments consists of setting up the one-electron transition-density matrix (TDM) which is then contracted with dipole-moment integrals. In the case of CC-LR, the evalua…
Equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields.
2017
A program for the direct calculation of excitation energies of atoms and molecules in strong magnetic fields is presented. The implementation includes the equation-of-motion coupled-cluster singles-doubles (EOM-CCSD) method for electronically excited states as well as its spin-flip variant. Differences to regular EOM-CCSD implementations are due to the appearance of the canonical angular-momentum operator in the Hamiltonian causing the wave function to become complex. The gauge-origin problem is treated by the use of gauge-including atomic orbitals. Therefore, a modified Davidson method for diagonalizing complex non-Hermitian matrices is used. Excitation energies for selected atoms and mole…
Improved Limits on Axionlike-Particle-Mediated P , T -Violating Interactions between Electrons and Nucleons from Electric Dipole Moments of Atoms and…
2018
In the presence of P, T-violating interactions, the exchange of axionlike particles between electrons and nucleons in atoms and molecules induces electric dipole moments (EDMs) of atoms and molecules. We perform calculations of such axion-exchange-induced atomic EDMs using the relativistic Hartree-Fock-Dirac method including electron core polarization corrections. We present analytical estimates to explain the dependence of these induced atomic EDMs on the axion mass and atomic parameters. From the experimental bounds on the EDMs of atoms and molecules, including ^{133}Cs, ^{205}Tl, ^{129}Xe, ^{199}Hg, ^{171}Yb^{19}F, ^{180}Hf^{19}F^{+}, and ^{232}Th^{16}O, we constrain the P, T-violating s…
Fourier-transform spectroscopy, direct potential fit, and electronic structure calculations on the entirely perturbed (4) 1Π state of RbCs
2018
We perform a high-resolution Fourier-transform spectroscopic study of the $(4){\phantom{\rule{0.16em}{0ex}}}^{1}\mathrm{\ensuremath{\Pi}}$ state of the RbCs molecule by applying two-step $(4){\phantom{\rule{0.16em}{0ex}}}^{1}\mathrm{\ensuremath{\Pi}}\ensuremath{\leftarrow}A{\phantom{\rule{0.16em}{0ex}}}^{1}{\mathrm{\ensuremath{\Sigma}}}^{+}\ensuremath{\sim}b{\phantom{\rule{0.16em}{0ex}}}^{3}\mathrm{\ensuremath{\Pi}}\ensuremath{\leftarrow}X{\phantom{\rule{0.16em}{0ex}}}^{1}{\mathrm{\ensuremath{\Sigma}}}^{+}$ optical excitation followed by observation of the $(4){\phantom{\rule{0.16em}{0ex}}}^{1}\mathrm{\ensuremath{\Pi}}\ensuremath{\rightarrow}X{\phantom{\rule{0.16em}{0ex}}}^{1}{\mathrm{\ensu…
Excitation spectra of aHe3impurity onHe4clusters
2004
The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of a single $^{3}\mathrm{He}$ atom bound to a cluster with $N$ $^{4}\mathrm{He}$ atoms, with the aim of establishing the most adequate filling ordering of single-fermion orbits to the mixed clusters with a large number of $^{3}\mathrm{He}$ atoms. The resulting ordering looks like the rotational spectrum of a diatomic molecule, being classified only by the angular momentum of the level, although vibrational-like excitations appear at higher energies for sufficiently large $N$.
Field-free molecular alignment for probing collisional relaxation dynamics
2013
International audience; We report the experimental study of field-free molecular alignment in CO2 gas mixtures induced by intense femtosecond laser pulses in the presence of collisional processes. We demonstrate that the alignment signals exhibit specific features due to nontrivial collisional propensity rules that tend to preserve the orientation of the rotational angular momentum of the molecules. The analysis is performed with a quantum approach based on the modeling of rotational J- and M-dependent state-to-state transfer rates. The present work paves the way for strong-field spectroscopy of collisional dynamics.
Manipulation of Atoms and Molecules with Laser Radiation and External Fields
2006
The paper provides analysis of a process, when a laser radiation absorption of a specific polarization creates a specific spatial distribution of molecular bonds and angular momenta of small molecules. It is discussed how an external fields electric or magnetic can influence this distribution. Some practical examples involving optical polarization of molecules in magnetic and electric fields are presented.1
Algebraic Treatment of a Three-Oscillator System: Applications to Some Molecular Models
1997
Abstract A new algebraic treatment of a three-oscillator system, called 3d formalism, is proposed. First, arbitrary tensor operators, expressed in terms of elementary creation and annihilation boson operators, are built within the standard algebraic chain u (3) ⊃ so (3) ⊃ so (2). Their matrix elements are next derived in a standard basis. Some applications, which require few adaptions or extensions, are proposed. They allow one to recover, for instance, Hecht's and tetrahedral Hamiltonians associated with threefold degenerate modes of spherical molecules and the vibron model Hamiltonian introduced for diatomic molecules.
Chemical Evolution of Interstellar Methanol Ice Analogs upon Ultraviolet Irradiation: The Role of the Substrate
2018
An important issue in the chemistry of interstellar ices is the role of dust materials. In this work, we study the effect of an amorphous water-rich magnesium silicate deposited onto ZnSe windows on the chemical evolution of ultraviolet-irradiated methanol ices. For comparison, we also irradiate similar ices deposited onto bare ZnSe windows. Silicates are produced at relatively low temperatures exploiting a sol-gel technique. The chemical composition of the synthesized material reflects the forsterite stoichiometry. Si-OH groups and magnesium carbonates are incorporated during the process. The results show that the substrate material does affect the chemical evolution of the ice. In particu…