Search results for "Diatomic molecule"
showing 10 items of 86 documents
Electrodes for REMPI spectroscopy in static gases and calculation of REMPI intensities: Application to molecular oxygen
1994
Resonance-enhanced multiphoton ionization (REMPI) of 16 O 2 X 3 Σ g − (ν = 0) through (3sσ g ) d'Π g (ν = 0) by using (2 + 1) one-colour photons is reported. This REMPI process, already observed and analysed by other authors at low pressure and low rotational temperature with mass spectrometry detection, is used to test our first detector of ionizations. Experimental difficulties have led to the design of an original arrangement of electrodes to collect electrons at room temperature and 1 Torr pressure of static molecular oxygen. A calculated spectrum is compared with the observed REMPI spectrum. The calculation uses the polarizability tensor and takes into account the competition between i…
Electric field induced alignment-orientation conversion in diatomic molecules: analysis and observation for NaK
1999
This article reports the observation of the molecular fluorescence circularity under irradiation with linearly polarised light. This alignment-orientation conversion phenomenon arises as a result of partial transformation from alignment of the ensemble of 1 P state molecular angular momenta into their orientation under the effect of non-linear dc Stark effect. Circularity rate up to 0.12 was observed in D 1 P! X 1 S fluorescence of 23 Na 39 K molecules in agreement with the theoretically predicted value.
Photoassociative production and trapping of ultracold KRb molecules.
2004
We have produced ultracold heteronuclear KRb molecules by the process of photoassociation in a two-species magneto-optical trap. Following decay of the photoassociated KRb*, the molecules are detected using two-photon ionization and time-of-flight mass spectroscopy of KRb$^+$. A portion of the metastable triplet molecules thus formed are magnetically trapped. Photoassociative spectra down to 91 cm$^{-1}$ below the K(4$s$) + Rb (5$p_{1/2}$) asymptote have been obtained. We have made assignments to all eight of the attractive Hund's case (c) KRb* potential curves in this spectral region.
Spin dependence of low energy charge exchange between H 2 + and Na
1987
The difference in charge exchange rate in collisions between spin oriented sodium atoms and H 2 + ions has been measured at an energy of about 1 eV. H 2 + was stored in a Penning trap and polarized by spin exchange with Na beam atoms from a hexapole magnet. The ion loss from the trap due to charge exchange was different as we depolarized the atomic beam. From the data we obtain a ratio of cross sections for singlet and triplet collisionsQ 1/Q 3=1.5±0.2 andQ 3=1.2·10−15 cm2.
Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH
2003
Abstract Full configuration-interaction calculations of the indirect spin–spin coupling constant of the BH molecule have been carried out in order to investigate the performance of various coupled-cluster (CC) methods in the treatment of electron-correlation effects, while the corresponding basis set convergence is analyzed in CC singles and doubles calculations. Assuming additivity of correlation and basis set effects, a theoretical estimate of 50.67 Hz is obtained for the 11 B 1 H spin–spin coupling constant.
Application of time-resolved spectroscopy to concentration measurements in gas mixtures
2001
1296-2147; Concentration measurements using femtosecond Raman Induced Polarization Spectroscopy (RIPS) are performed in binary gas mixtures CO2-N2 and CO2-N2O at room temperature. The principle of these measurements is based on the nonlinear rotational time response of each molecular component of the mixture, The general form of this molecular response is a series of periodic transients with a period related to the rotational constant Be The relative strength of the individual responses allows an accurate determination of the concentration. Two techniques are presented using either two pulses (one pump and one probe) or three pulses (two pumps and one probe). (C) 2001 Academie des sciences/…
Analytic first and second derivatives for the CCSDT-n (n = 1–3) models: a first step towards the efficient calculation of CCSDT properties
2000
Analytic first and second derivatives of the energy are implemented for closed-shell systems described by the CCSDT-n (n=1, 1b, 2 and 3) and CC3 electron correlation models. A detailed discussion of the computational requirements of these calculations is given, along with diagrammatic formulas for all relevant quantities. The method is applied to calculate the nuclear magnetic shielding of H2O, CO and N2O and the structure and properties of propadienylidene.
Selected dissociation‐ and correlation‐consistent configuration interaction by a perturbative criterion
1990
We propose a perturbative criterion to select the most important dissociation‐ or correlation‐consistent type of contributions to perform generalized valence bond‐configuration interaction (GVB‐CI) calculations, dissociation‐consistent configuration interaction (DCCI) or correlation‐consistent configuration interaction (CCCI) approach, respectively. The procedure presented is computationally less demanding than the CCCI proposed by Goddard and co‐workers. To ensure the distance consistency of the MOs used, the nonvalence virtual orbitals are obtained by a projection technique. The results obtained for a few test calculations show the ability of the suggested approach to get close results to…
Fourier-transform spectroscopy, direct-potential-fit, and electronic structure calculations on the entirely perturbed (4)1Π state of RbCs
2018
We performed a high-resolution Fourier-transform spectroscopic study of the (4)1Π state of the RbCs molecule by applying two-step (4)1Π ← A1Σ+ ∼ b3Π ← X1Σ+ optical excitation followed by observation of the (4)1Π → X1Σ+ laser induced fluorescence (LIF) spectra. In many LIF progressions the collision-induced satellite rotational lines were observed thus increasing the amount of term values and allowing to estimate the Λ-doubling effect in the (4)1Π state. The Direct-Potential-Fit (DPF) of experimental term values of 777 rovibronic levels of both 85RbCs and 87RbCs isotopologues has been performed by means of the robust weighted non-linear least squares method. The PFanalysis based on adiabatic…
Partial Reduction and Selective Transfer of Hydrogen Chloride on Catalytic Gold Nanoparticles
2017
© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim HCl in solution accepts electron density from Au NPs and partially reduces at room temperature, as occurs with other simple diatomic molecules, such as O2 and H2. The activation can be run catalytically in the presence of alkynes to give exclusively E-vinyl chlorides, after the regio- and stereoselective transfer of HCl. Based also on this method, vinyl chloride monomer (VCM) can be produced in a milder and greener way than current industrial processes.