Search results for "Diatomic molecule"
showing 10 items of 86 documents
Polarization of high harmonic generated spectra in H+2ion
2013
AbstractWe study the polarization of the harmonics generated by a homonuclear diatomic molecule in the presence of an intense, linearly polarized laser field. The polarization parameters of the emitted radiation are investigated as a function of the angle between the laser electric field and the molecular axis. The calculations are carried out by assuming a single active electron model with fixed nuclei; a two-dimensional model of the system is used. We find a different dependence of the parameters of the harmonics vs in the first or second half of the emitted spectrum. In particular, the differences are accentuated for , while for higher angles, until the perpendicular orientation, almost …
Ionization dynamics of a model molecular ion
2005
We study the ionization dynamics of a model one-dimensional molecular ion as a function of the internuclear distance R, for different values of the laser intensity. The electron–nucleus potential is assumed to be a Poschl–Teller potential, whose parameters are chosen to have only two bare bound molecular states in the range of R considered. We describe three different theoretical approaches to study the dynamics of the system: an exact numerical, a semiperturbative and a phenomenological approach. All these approaches indicate the presence of a sharp ionization peak for a critical value of the internuclear distance, for which the energy difference between the two bound levels coincides with…
Neutron scattering and molecular correlations in a supercooled liquid
1999
We show that the intermediate scattering function $S_n(q,t)$ for neutron scattering (ns) can be expanded naturely with respect to a set of molecular correlation functions that give a complete description of the translational and orientational two-point correlations in the liquid. The general properties of this expansion are discussed with special focus on the $q$-dependence and hints for a (partial) determination of the molecular correlation functions from neutron scattering results are given. The resulting representation of the static structure factor $S_n(q)$ is studied in detail for a model system using data from a molecular dynamics simulation of a supercooled liquid of rigid diatomic m…
Test of mode coupling theory for a supercooled liquid of diatomic molecules. II.q-dependent orientational correlators
1997
Using molecular dynamics computer simulations we study the dynamics of a molecular liquid by means of a general class of time-dependent correlators S_{ll'}^m(q,t) which explicitly involve translational (TDOF) and orientational degrees of freedom (ODOF). The system is composed of rigid, linear molecules with Lennard- Jones interactions. The q-dependence of the static correlators S_{ll'}^m(q) strongly depend on l, l' and m. The time dependent correlators are calculated for l=l'. A thorough test of the predictions of mode coupling theory (MCT) is performed for S_{ll}^m(q,t) and its self part S_{ll}^{(s)m}(q,t), for l=1,..,6. We find a clear signature for the existence of a single temperature T…
Test of mode coupling theory for a supercooled liquid of diatomic molecules.I. Translational degrees of freedom
1997
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions of the ideal mode coupling theory (MCT) for simple liquids. This is done in real as well as in momentum space. One of the main results is the existence of a unique transition temperature T_c, where the dynamics crosses over from an ergodic to a quasi-nonergodic behavior. The value for T_c agrees with that found earlier for the orientational dynamics within the error bars. In the beta- regime of MCT the factorization of space- and time dependence is satisf…
Rotational-vibrational relative equilibria and the structure of quantum energy spectrum of the tetrahedral molecule P4
2001
We find relative equilibria (RE) of the rotating and vibrating tetrahedral molecule P4 and study the correspondence of these RE's to the extremal quantum states in the vibration-rotation multiplet and to the extrema of the semi-quantum rotational energy surfaces obtained for a number of excited vibrational states. To compute the energy of RE's we normalize the full rotation-vibration Hamiltonian H of P4 in the approximation of nonresonant modes ν E 2 and ν F_2 3 and find the stationary points of the resulting normal form (known as reduced effective Hamiltonian H eff ) which is defined on the reduced phase space CP 2 × CP 1 × S 2 . Most of these points are fixed points of the symmetry group …
Alignment-orientation conversion in molecules in an external magnetic field caused by a hyperfine structure
2000
The paper presents a discussion on the problem of alignment-orientation conversion in an excited state of molecules. It is shown that a rather strong alignment-orientation conversion effect in the excited molecular state can be caused by a joint action of an external magnetic field and hyperfine interaction. The orientation thus created is transverse, i.e. perpendicular to the direction of the external magnetic field. The magnitude of this effect is analyzed as dependent on molecular parameters.
Quantum chemical simulations of hole self-trapping in semi-ionic crystals
1994
A novel formalism is presented for reliable calculations of the energetics of hole self-trapping in semi-ionic solids with mixed valence bands. Unlike previous model-Hamiltonian-type approaches, it is based on self-consistent quantum chemical INDO simulations of the atomistic and electronic structure of a self-trapped hole, making no a priori assumptions about a particular form of its localization (if any). This formalism is applied to the problem of hole self-trapping in corundum crystals (a -A1203). The hole self-trapping is found to be energetically favorable in the form of a diatomic 02 molecule with strong covalent bonding quite similar to the self-trapped hole (VK-center) in alkali ha…
Purely long-range polar molecules composed of identical lanthanide atoms
2019
International audience; Doubly polar molecules, possessing an electric dipole moment and a magnetic dipole moment, can strongly couple to both an external electric field and a magnetic field, providing unique opportunities to exert full control of the system quantum state at ultracold temperatures. We propose a method for creating a purely long-range doubly polar homonuclear molecule from a pair of strongly magnetic lanthanide atoms, one atom being in its ground level and the other in a superposition of quasi-degenerate opposite-parity excited levels [Phys. Rev. Lett. 121, 063201 (2018)]. The electric dipole moment is induced by coupling the excited levels with an external electric field. W…
Field-free molecular alignment for measuring ionization probability
2007
International audience; We have shown in a recent letter (Loriot et al 2006 Opt. Lett. 31 2897) the possibility of determining the ionization probability of linear molecules by using an all-optical technique that takes advantage of post-pulse molecular alignment. To that end, we have implemented a ‘cross-defocusing' technique producing a signal sensitive to both alignment and ionization. The analysis of the signal provides a quantitative measurement of the ionization probability calibrated with molecular alignment. In the present work, the method is discussed in more detail and applied to the measurement of the ionization probability of N2 as well as to the determination of the ionization r…