Search results for "Rotational temperature"
showing 10 items of 17 documents
Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level.
2007
An implementation of the gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster (CC) level is presented. The properties of interest are obtained as second derivatives of the energy with respect to the external magnetic field (in the case of the magnetizability) or with respect to magnetic field and rotational angular momentum (in the case of the rotational g tensor), while gauge-origin independence and fast basis-set convergence are ensured by using gauge-including atomic orbitals (London atomic orbitals) as well as their extension to treat rotational perturbations (rotational London atomic orbitals). The implementation within our existing …
State-to-state vibrational and rotational energy transfer in CO2 gas from time-resolved raman-infrared double resonance experiments
1998
A time-resolved Raman–infrared double resonance technique was used to study collisional relaxation rates of vibrational and rotational energy levels in CO2 gas at 295 K. A pulsed Raman excitation populated a selected rovibrational initial state. Measurements of the rates of transfer from the pumped initial state into specific final states were carried out using time-resolved laser absorption spectroscopy. First, the transfer rates were determined for the five lower vibrational energy levels. In particular, it was confirmed that the rate of transfer between the two Fermi levels (1000) and (0200) is very small [(5.3±0.2)×104 Torr-1 s-1]. The rotational structure inside the (0200) vibrational …
Rotational Transitions of CO+Induced by Atomic Hydrogen
2008
The CO+ molecular ion has been observed in photon-dominated regions. Recent modeling has not been able to explain the abundances of CO+ in these regions. The most abundant collision partners are believed to be hydrogen atoms, hydrogen molecules, and electrons. The reactions of these species with CO+ have been studied previously and found to be fast. The only inelastic processes studied before were collisions of CO+ with electrons. Here we investigate the inelastic collisions of CO+ with hydrogen atoms. We argue that this can be done on the lowest triplet electronic state. This implies that CO+ ions, in a hydrogen atom dominated surrounding, experiences a few inelastic collisions before reac…
The distribution of the rotational transition strength in warm nuclei studied through γ-ray correlations
1995
Abstract The study of damping of rotational motion applying te rotational plane mapping (RPM) method is presented and discussed. The aim of this technique is to extract the distribution of the rotational transition strength from an analysis of the shape of the “central valley” of two- and three-dimensional γ-ray spectra. The method is applied to a triple γ-coincidence data set of 162,163Tm nuclei formed in 37Cl+130Te reactions. The rotational transition strength is obtained as a function of rotational frequency for selected regions of entry states, and the width is found to be rather constant and approximately equal to 80 keV. This value is significantly smaller than the value predicted the…
Study of a new direct current atmospheric pressure glow discharge in helium
2011
Abstract In this study a new DC-APGD operated in He was developed and characterized. The discharge is operated at 0.9 kV and about 25–35 mA and at a gas flow of 100 ml/min. The source was spectroscopically studied and parameters such as the rotational temperature (Trot), the excitation temperature (Texc), the ionization temperature (Tion) and the electron number density (ne) were determined. The current–voltage characteristic of the source was studied as well. At optimized conditions the discharge operates in the normal region of the current–voltage characteristic. Rotational and excitation temperatures determined with the use of OH band and Fe I lines as thermometric species were of the or…
Quantum-chemical determination of Born–Oppenheimer breakdown parameters for rotational constants: the open-shell species CN, CO+ and BO
2013
The quantum-chemical protocol for computing Born-Oppenheimer breakdown corrections to rotational constants in the case of diatomic molecules is extended to open-shell species. The deviation from the Born-Oppenheimer equilibrium rotational constant is obtained by considering three contributions: the adiabatic correction to the equilibrium bond distance, the electronic contribution to the moment of inertia requiring the computation of the rotational g-tensor, and the so-called Dunham correction. Values for the Born-Oppenheimer breakdown parameters of CN, CO+, and BO in their (2)sigma(+) electronic ground states are reported based on coupled-cluster calculations of the involved quantities and …
Measurement of rotational relaxation in the ground state of methane perturbed by argon at low temperature
1999
International audience; Relaxation processes at low temperature in methane perturbed by argon have been investigated on the basis of new measurements. Diode laser absorption spectra of methane in the region of the dyad nu2/nu4 in supersonic expansions have been recorded. The time of relaxation of the ground state mean rotational energy was derived from the observed dependences of the rotational temperature on the concentration in the jet. A semi-classical model was used to calculate the state-to-state relaxation rate constants at room temperature. The evaluation of the time of relaxation of the mean rotational energy using semi-empirical temperature dependence laws is presented and discusse…
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…
High-resolution spectroscopy and analysis of the V2 + V3 combination band of SF6 in a supersonic jet expansion
2013
International audience; Sulphur hexafluoride is a very strong greenhouse gas whose concentration is increasing in the atmosphere. It is detected through infrared absorption spectroscopy in the strong ν3 fundamental region. Due to the existence of low-lying vibrational states of this molecule, however, many hot bands arise at room temperature and those are still not known. We present here a contribution to the elucidation of this hot band structure, by analysing the ν2 + ν3 combination band. We use a supersonic jet expansion high-resolution spectrum at a rotational temperature of ca. 25 K that was recorded thanks to the Jet-AILES setup at the Source Optimisée de Lumière d'Energie Intermédiai…
Quantum-chemical calculation of Born–Oppenheimer breakdown parameters to rotational constants
2010
The paper describes how Born–Oppenheimer breakdown parameters for the rotational constants of diatomic molecules can be determined via quantum-chemical computations. The deviations from the Born–Oppenheimer equilibrium values are accounted for by considering the adiabatic correction to the equilibrium bond distances, the electronic contribution to the rotational constant via the rotational g tensor, and the so-called Dunham correction, which can be computed directly from a polynomial expansion of the potential curve around the equilibrium distance. Calculations for HCl, SiS, and HF demonstrate the accuracy that can be achieved in the theoretical treatment of the considered Born–Oppenheimer …