Search results for " molecule"
showing 10 items of 1523 documents
Rotational excitation of mono- and doubly-deuterated water by hydrogen molecules
2011
Rate coefficients for rotational transitions in HDO and D2O induced by H2 collisions below 300 K are presented. Calculations have been performed at the close-coupling and coupledstates levels with the deuterated variants of the H2O–H2 interaction potential of Valiron et al. The HDO–H2 and D2O–H2 rate coefficients are compared to the corresponding rate coefficients for HDO–He and H2O–H2, respectively. Significant differences are observed. In particular the new HDO rate coefficients are found to be significantly larger (by up to three orders of magnitude) than the corresponding HDO–He rate coefficients. The impact of the new HDO rate coefficients is examined with the help of non-LTE radiative…
PRECISE LABORATORY MEASUREMENTS OF TRANS-DCOOH AND TRANS-HCOOD FOR ASTROPHYSICAL OBSERVATIONS
2011
The rotational spectra of the mono-deuterated isotopologues of trans-formic acid, trans-DCOOH and trans-HCOOD, were investigated. In the millimeter- and submillimeter-wave frequency regions the Lamb-dip technique was exploited to obtain sub-Doppler resolution and to resolve the hyperfine structure due to the deuterium and hydrogen nuclei, thus enabling the accurate determination of the corresponding hyperfine constants. The experimental determination was supported by high-level quantum-chemical calculations at the coupled-cluster level of theory using large atomic-orbital basis sets. The Lamb-dip measurements were also supplemented by THz Doppler- limited measurements in order to extend the…
Electron and nuclear dynamics of a molecular ion in an intense laser field
2004
The dynamics of a two-dimensional $\mathrm{H}_{2}^{+}$ molecule interacting with a strong laser pulse beyond the usual approximation of fixed nuclei is presented. The motion of the nuclei is studied by using the classical Newton laws while the electron is described with a full quantal treatment. The axis of the molecule, initially not aligned to the laser field, performs a long-period pendular motion around the laser polarization axis. Vibrational degrees of freedom are seen to be excited. The radiation emitted by the oscillating charges presents variations that are synchronous to the pendular motion. The possibility of monitoring the motion of the molecule through the emitted radiation is …
Generalization of the atomic random-phase-approximation method for diatomic molecules:N2photoionization cross-section calculations
2000
Partial and total photoionization cross sections of ${\mathrm{N}}_{2}$ molecule are calculated using the generalization of the random-phase approximation (RPA) which earlier has been successfully applied to the description of the atomic photoionization processes. According to this method, at first the Hartree-Fock (HF) ground-state wave functions are calculated in prolate spheroidal coordinates using the fixed-nuclei approximation. With their help the zero order basis set of single particle Hartree-Fock wave functions containing both discrete excited states and continuous spectrum is calculated in the field of a frozen core of a singly charged ion. The calculations are performed for all fou…
Laser-induced field-free alignment of the OCS molecule
2007
We investigate the dynamical alignment of jet-cooled OCS molecules induced by a short laser pulse. The alignment is measured through the orientational contribution of the optical Kerr effect using a second weak laser pulse as a probe. Maximum alignment is observed at conditions close to saturation of ionization. The results are analysed with a quantum mechanical model solving for the rotational dynamics.
Time reversal violating Magnetic Quadrupole Moment in heavy deformed nuclei
2018
The existence of permanent electric dipole moments (EDMs) and magnetic quadrupole moments (MQMs) violate both time reversal invariance (T) and parity (P). Following the CPT theorem they also violate combined CP symmetry. Nuclear EDMs are completely screened in atoms and molecules while interaction between electrons and MQMs creates atomic and molecular EDMs which can be measured and used to test CP-violation theories. Nuclear MQMs are produced by the nucleon-nucleon T, P-odd interaction and by nucleon EDMs. In this work we study the effect of enhancement of the nuclear MQMs due to the nuclear quadrupole deformation. Using the Nilsson model we calculate the nuclear MQMs for deformed nuclei o…
Probing low-mass vector bosons with parity nonconservation and nuclear anapole moment measurements in atoms and molecules
2017
In the presence of P-violating interactions, the exchange of vector bosons between electrons and nucleons induces parity-nonconserving (PNC) effects in atoms and molecules, while the exchange of vector bosons between nucleons induces anapole moments of nuclei. We perform calculations of such vector-mediated PNC effects in Cs, Ba$^+$, Yb, Tl, Fr and Ra$^+$ using the same relativistic many-body approaches as in earlier calculations of standard-model PNC effects, but with the long-range operator of the weak interaction. We calculate nuclear anapole moments due to vector boson exchange using a simple nuclear model. From measured and predicted (within the standard model) values for the PNC ampli…
THE HYPERFINE STRUCTURE of the ROTATIONAL SPECTRUM of HDO and ITS EXTENSION to the THz REGION: ACCURATE REST FREQUENCIES and SPECTROSCOPIC PARAMETERS…
2015
The rotational spectrum of the mono-deuterated isotopologue of water, HD16O, has been investigated in the millimeter- and submillimeter-wave frequency regions, up to 1.6 THz. The Lamb-dip technique has been exploited to obtain sub-Doppler resolution and to resolve the hyperfine (hf) structure due to the deuterium and hydrogen nuclei, thus enabling the accurate determination of the corresponding hf parameters. Their experimental determination has been supported by high-level quantum-chemical calculations. The Lamb-dip measurements have been supplemented by Doppler-limited measurements (weak high-J and high-frequency transitions) in order to extend the predictive capability of the available s…
Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure.
2011
Silicon oxysulfide, OSiS, and seven of its minor isotopic species have been characterized for the first time in the gas phase at high spectral resolution by means of Fourier transform microwave spectroscopy. The equilibrium structure of OSiS has been determined from the experimental data using calculated vibration-rotation interaction constants. The structural parameters (rO-Si = 1.5064 A and rSi-S = 1.9133 A) are in very good agreement with values from high-level quantum chemical calculations using coupled-cluster techniques together with sophisticated additivity and extrapolation schemes. The bond distances in OSiS are very short in comparison with those in SiO and SiS. This unexpected fi…
The dynamics of the electron in a homonuclear driven molecular ion
2004
Abstract The radiation diffused by a one-dimensional homonuclear molecular ion driven by a laser field is studied as a function of the time. When the photon energy is resonant with the energy gap between the ground and the first excited state, the electronic probability density is seen to undergo slow and deep oscillations between the two nuclei. Synchronous to such oscillations, deep modulations of the emitted power are observed. The period of oscillation is of the order of 10 optical cycles. Detection of the variation in the intensity of the emitted electromagnetic spectrum therefore brings information on the position of the electron in the molecule.