Przeglądanie według Autor "Szajna, Wojciech"

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Analysis of the A1П State on the Basis of the Douglas – Herzberg Bands System in the CH+ Ion Molecule.
(Polish Academy of Sciences, Institute of Physics (Acta Physica Polonica A), 2007-06) Hakalla, Rafał; Kępa, Rafał; Szajna, Wojciech; Zachwieja, Mirosław
This paper presents an attempt of examining the irregularities appearing in a complicated A1II state of the CH+ molecule with their reasons provided. By using the experimental data for the A1Π- X1Σ+ bands system of the 12CH+ ion radical, it was proved that the vibrational and rotational quanta of the upper state reveal the same unusual behaviour, i.e. very clear nonlinear dependence on vibrational quantum number (v′ ≥ 3) of the upper state. Therefore, upper vibrational levels (v′ ≥ 3) of the A1Π state cannot be determined by means of the equilibrium constants calculated in the previous works. Due to so far unidentified A1Π state perturbations, the reduction of the wave numbers to the rovibronic parameters was carried out by means of individual, band-by-band analysis method, using with this end in view the nonlinear least squares method introduced by Curl and Dane, and Watson. This method allowed one to make already calculated constants of the rovibronic structure of regular lower state X1Σ + of A-X system independent of possible perturbations appearing in the upper state of A1Π of this system. It also enabled one to calculate for the first time the real (perturbed) term values for the A 1Π (v′ = 0, 1, 2, and 3) state of the 12CH + ion molecule. These values suggest that rotational irregularities in the A1Π state examined are negligibly small, In order to confirm the nonexistence of rotational perturbations in the A1Π (v′ = 0, 1, 2, and 3) state, up to the observed Jmax level, appropriate graphs of functions fx(J) and gx(J) introduced by Gero and Kovács, where x = Q, PR, and PR, were drawn. Also, their course was analysed in detail.
Emission spectroscopy of AlH: the X1Σ+, A1Π and C1Σ+ states characteristics.
(Polish Academy of Sciences, Institute of Physics (Acta Physica Polonica A), 2011-09) Szajna, Wojciech; Zachwieja, Mirosław; Hakalla, Rafał; Kępa, Ryszard
The visible spectrum of AlH has been investigated at high resolution between 20000 and 21500 cm1 using a conventional spectroscopic technique. The AlH molecules were formed and excited in an aluminium hollow-cathode lamp with two anodes, filled with a mixture of Ne carried gas and a trace of NH 3. The emission from the discharge was observed with a plane grating spectrograph and recorded by a photomultiplier tube. The 0-0 and 1-1 bands of the C1Σ+-A1∏ system and 0-2 band of the A1∏-X1Σ+ were identified at 21126, 21368 and 20276 cm1, respectively. In total 121 transition wave numbers belonging to three bands were precisely measured (with accuracy of ±0.003 cm-1) and rotationally analysed. The new data were elaborated with the help of recent X1Σ+ state parameters reported by White et al. and of the C1Σ+, A1∏ states constants reported by Szajna and Zachwieja. As a result of this merged analysis the set of the molecular parameters and rotational terms values for the three lower lying states of the AlH molecule have been significantly improved.
Extended analysis of the Ångström band system (B1Σ+ - A1Π) in the rare12C17O isotopologue.
(IOP Publishing ( Journal of Physics B: Atomic, Molecular and Optical Physics), 2012-11) Hakalla, Rafał; Szajna, Wojciech; Zachwieja, Mirosław
The Ångström band system (B 1Σ + A 1Π), so far unobserved in the rare 12C 17O isotopologue, was obtained under high resolution as an emission spectrum using high accuracy dispersive optical spectroscopy. In total, 200 transition wave numbers belonging to the 0-1 and 0-2 bands were precisely measured and rotationally analysed. The obtained result was the merged rotational constants B 0 = 1.8988823(41)cm 1 and D 0 = 6.4283(26) × 10 6 cm 1 for the B 1Σ + Rydberg state as well as the individual rotational constants B 1 = 1.54088(12)cm 1, D 1 = 6.950(87) × 10 6cm 1, B 2 = 1.519292(69)cm 1, D 2 = 8.22(16) × 10 6cm 1 for the A 1Π state in the 12C 17O isotopologue. The band origins were also calculated. Numerous rotational perturbations observed in the A 1Π state in this molecule have been identified. The observed perturbations were confronted with those predicted from theoretical calculations. © 2012 IOP Publishing Ltd.
First analysis of the 1 – v’’ progression of the Ångström (B1Σ+ - A1Π) band system in the rare 13C17O isotopologue.
(ACS Publication (The Journal of Physical Chemistry A), 2013-11-27) Hakalla, Rafał; Szajna, Wojciech; Zachwieja, Mirosław
The 1-v″ progression of the Ångström band system, so far unobserved in the rare 13C17O isotopologue, was obtained under high resolution as an emission spectrum using a high accuracy dispersive optical spectroscopy. In the studied region 22 700-24 500 cm-1, 146 spectral lines were observed, among which 118 were interpreted as belonging to the 1-0 and 1-1 bands of B-A system, and the next 28 were interpreted as extra lines belonging to the 1-1 band of B1Σ+-e 3Σ- intercombination system, also unobserved in the 13C17O molecule so far. All those lines were precisely measured with an estimated accuracy better than 0.0025 cm-1, and rotationally analyzed. As a result the following in the 13C 17O molecule were calculated for the first time: the merged rotational constants B1 = 1.790 227(23) cm-1, D 1 = 6.233(47) × 10-6 cm-1, and ΔG1/2 = 2010.9622 (69) cm-1 and the equilibrium constants, ωe = 2076.04(57) cm-1, ωexe = 32.54(28) cm-1, Be = 1.824 678(15) cm-1, αe = 2.2967(24) × 10 -2 cm-1, De = 5.226(25) × 10-6 cm-1, and βe = 6.71(48) × 10-7 cm-1 for the B1Σ+ Rydberg state, as well as the individual rotational constant B0 = 1.504 85(78) cm -1, and the equilibrium constants ωe = 1463.340(21) cm-1, Be = 1.499 02(12) cm-1, αe = 1.778 2(49) × 10-2 cm-1, De = 7.36(56) × 10-6 cm-1 for the A 1Π state, and σe = 21 854.015(51) cm -1, RKR turning points, Franck-Condon factors (FCF), relative intensities, and r centroids for the Ångström band system. With the help of the strong and vast A1Π (v = 0) ∼ e 3Σ- (v = 1) interaction, the experimental parameters of the e3Σ- (v = 1) perturbing state were established in the 13C17O molecule for the first time. © 2013 American Chemical Society.
First analysis of the B1Σ+ (v=1) Rydberg state in the lesser-abundant 12C17O isotopologue on the basis of the 1 – v’’ progression of the Ångström band system.
(Elsevier (Journal of Quantitative Spectroscopy & Radiative Transfer), 2014-02) Hakalla, Rafał; Szajna, Wojciech; Zachwieja, Mirosław
So far unobserved in the 12C17O isotopologue, the 1-υ″ progression of the Ångström (B1σ+-A1Π) band system was recorded under high resolution in the 17,200-22,950cm-1 spectral region as an emission spectrum using high-accuracy dispersive optical spectroscopy. The 12C17O molecules were formed and excited in two steps in a stainless steel hollow-cathode lamp with two anodes. The emission from the discharge was observed with a plane-grating spectrograph and recorded by a photomultiplier tube.In the studied region, the full rotational structure of the 1-1 and 1-5 bands of the B-A system was observed, in total 114 spectral emission lines up to J″=21. All those lines were precisely measured with an estimated accuracy of about 0.0030cm-1, and rotationally analyzed. As a result, many molecular constants were determined for the B1σ+ and A1Π states in the 12C17O isotopologue. In this paper we have also presented the results of calculations concerning RKR turning points, Franck-Condon factors, relative intensities, and r-centroids for the Ångström band system in the 12C17O molecule. We have also determined the value of the δG1/2 vibrational quantum, the isotope shifts, as well as the main, isotopically invariant parameters of the B1σ+ Rydberg state in the CO molecule within the Born-Oppenheimer approximation.For the A1Π, υ=5 state, considerable irregularities of the rotational structure have been observed and analyzed in detail. Suspected candidates responsible for these perturbations have been identified. The B1σ+, υ=1 state has been thoroughly analyzed in terms of possible perturbations and it emerged to be completely regular in the 12C17O molecule up to the observed maximum J value. © 2014 Elsevier Ltd.
New analysis of the Douglas – Herzberg system (A1П – X1Σ+) in the CH+ ion radical.
(EDP Sciences, Springer-Verlag (The European Physical Journal D ), 2006-03-21) Hakalla, Rafał; Kępa, Ryszard; Szajna, Wojciech; Zachwieja, Mirosław
Three bands of the A1 ∏ -X1 σ+ system in the 12CH+ ion radical have been rephotographed under high resolution as an emission spectra using a Geissler-type discharge tube. The conventional technique of spectroscopy has been implemented. Using the Th lines as a standards, as well as an interferometric comparator equipped with a photoelectric scanning device, the 0-0, 0-1 and 2-1 bands have been reanalyzed. By means of much longer bands (Jmax = 17 in the Q(J) branch of the 0-0 band; Jmax = 16 in the R(J) branch of the 0-1 band; Jmax = 14 in the P(J) and Q(J) branches of the 2-1 band), than have been observed so far, as well as the merged calculations, using another five bands given by Carrington et al. [A. Carrington, D.A. Ramsay, Phys. Scripta 25, 272 (1982)] additionally, more accurate molecular constants for the X 1 σ+ state, the improved reduced band system origin Te = 24118.726 (14) cm-1 as well as for the first time the equilibrium molecular constants with their one standard deviation for the A1 ∏ state in the CH+ molecule have been computed: ωe′ = 1864.402(22), ωex e′ = 115.832(14), ωeye′ = 2.6301(24), Be′ = 11.88677(72), αe′e = 0.9163(18), γe′ = -2.29(12) × 10-2, εe′ = 4.95(20) × 10-3, D e′ = 1.92960(31) × 10-3, β e′= 1.0733(50) × 10-4, δ e′ = -1.312(16) × 10-5, qe′= 4.102(23) × 10-2, αqe′ = -3.14(16) × 10-3, and qDe′= -2.20(14) × 10 -5 cm-1. Only in our research the addition to the zero-point energy Y00′ = -1.9430 cm-1 and Y 00″ = 1.8953 cm-1 have been calculated. The equilibrium bond lengths of re′ = 1.235053(37) Å and re″ = 1.1308843(30) Å for the A1∏ and X1σ+ states, respectively have been computed. Full quantum-mechanics characteristic of the A-X bands system in the 12CH+ molecule, i.e. RKR turning points, the Franck-Condon factors and r-centroids have been obtained. Dissociation energies D e X1σ+ = (38470 ±3503) cm-1 and De A1∏ = (14415 ±3509) cm-1 for the molecule under consideration have been estimated.
Perturbation in the E1Π (v=0) state of the AlH molecule.
(The 23nd Colloquium on High Resolution Molecular Spectroscopy, Budapest, Hungary, 2013) Szajna, Wojciech; Hakalla, Rafał; Zachwieja, Mirosław; Piotrowska, Izabela; Ostrowska-Kopeć, Małgorzata; Kolek, Przemysław; Kępa, Ryszard
Perturbation in the E1Π (v=0) state of the AlH molecule.
Reanalysis of the Ångström System (B1Σ+ - A1Π) in the 13C16O Isotopic Molecule.
(Polish Academy of Sciences, Institute of Physics (Acta Physica Polonica A), 2012-10) Hakalla, Rafał; Szajna, Wojciech; Zachwieja, Mirosław; Kępa, Ryszard
The emission spectrum of the Ångström system (B 1 Σ+-A 1π) of 13C 16O was obtained under high resolution with an accuracy estimated to be ±0:002 cm -1 as an emission spectrum using a high accuracy dispersive optical spectroscopy. The light source was a hollow-cathode lamp with two anodes built in our laboratory, with a previously deposited small quantity of 13C carbon on the electrodes. The emission from the discharge was observed with a plane grating spectrograph and recorded by a photomultiplier tube. In total 195 transition wave numbers belonging to the strongest 0-1 and 0-2 bands of the B-A system were precisely measured. The modern rotational reanalysis made it possible to verify the molecular information for the both combining states of the Ångström system. In particular the rovibrational constants for the B 1Σ + Rydberg state have been significantly improved (B0 = 1:8625054(65) cm -1 and D 0 = 6:1384(52) × 10 -6 cm -1) and the obtained equilibrium rotational constants of this state are more accurate than known to date. Numerous rotational perturbations observed in the A 1π state were reanalysed and confronted with the previously known ones.
The 1 – v’’ bands progression of the B2Σ+ - X2Σ+ system of 12C17O+.
(Elsevier (Journal of Molecular Spectroscopy), 2006-08-30) Szajna, Wojciech; Kępa, Ryszard; Hakalla, Rafał; Zachwieja, Mirosław
The B2Σ+ → X2Σ+ (0-1, 2, 3, 4 progression) electronic transition of 12C17O+ was first observed and analyzed by Szajna and Kȩpa [Spectrochim. Acta A 65 (2006) 1014-1020]. We have now extended our previous studies. The use of high resolution conventional spectroscopic techniques has allowed first rotational analysis of the 1-2, 1-3, 1-4 and 1-5 bands of the first negative system in the 37,000-43,000 cm-1 spectral region. Approximately 500 transition wavenumbers were measured with an estimated accuracy of 0.005 cm-1. The present data were combined with the previous measurements to yield an improved set of molecular constants for the B2Σ+(v′ = 0, 1) and X2Σ+(v″ = 1, 2, 3, 4, 5). The v′ = 1 and v″ = 5 vibrational levels were observed for the first time and the main molecular constants are (in cm-1, one standard deviation in parentheses). {A table is presented}. The principal equilibrium molecular constants for the B2Σ+ and X2Σ+ states have also been derived and the vibrational terms values for the ground and excited states have been calculated. © 2006 Elsevier Inc.
The A2Δ–X2Π band system of the CD radical
(Elsevier (Journal of Molecular Spectroscopy), 2012-05) Zachwieja, Mirosław; Szajna, Wojciech; Hakalla, Rafał
The A 2Δ-X 2Π, Δv = 0 sequence of the CD radical was observed in the 22 800-24 000 cm -1 spectral region using a conventional spectroscopic technique. The CD molecules were formed and excited in a stainless steel hollow-cathode lamp with two anodes and filled with a mixture of He buffer gas and CD 4. The emission from the discharge was observed with a plane-grating spectrograph and recorded using a photomultiplier tube. The observed lines were assigned to the 0-0, 1-1, 2-2, and 3-3 bands. In total, 1189 transition wavenumbers were precisely measured, with an estimated accuracy of 0.003 cm -1, and rotationally analyzed. In the final global fit, the present data were combined with available high-resolution measurements of the vibration-rotation transitions [Morino et al., J. Mol. Spectrosc. 174 (1995) 123-131] and pure rotational transitions [Brown and Evenson, J. Mol. Spectrosc. 136 (1989) 68-85; Halfen et al., Astrophys. J. 687 (2008) 731-736]. This procedure enabled the extraction of molecular constants for the A 2Δ and X 2Π states of CD. The equilibrium parameters were compared with the calculations performed using the Born-Oppenheimer approximation, and a slight difference was observed in some cases due to the partial breakdown of the B-O approximation. The electronic isotopic shift, Δν e, for the A-X transition was determined to be 32.105cm -1, and the shift independent of the nuclear mass coefficient, ΔU=64.762(38)cm -1, was also calculated. © 2012 Elsevier Inc.
The Ångström (B1Σ+ - A1Π) 0 – 1 and 1 – 1 bands in isotopic CO molecules: further investigations.
(IOP Publishing ( Journal of Physics B: Atomic, Molecular and Optical Physics), 2014-02-28) Kępa, Ryszard; Ostrowska-Kopeć, Małgorzata; Piotrowska, Izabela; Zachwieja, Mirosław; Hakalla, Rafał; Szajna, Wojciech; Kolek, Przemysław
In the emission spectrum of six 12C16O, 13C16O, 12C18O, 14C 16O, 13C18O and 14C18O isotopologues of the carbon monoxide molecule, new recordings and analyses or new reanalyses of the selected and strongest bands belonging to the Ångström (B1Σ+ - A1Π) system were carried out. Under high resolution, emission spectra of the 0-1 and 1-1 bands were recorded and reanalysed, representing both the 0 - v″ and 1 - v″ progressions of this system. Unobserved so far, new spectral lines were identified, and for the 12C16O, 13C 16O, 12C18O, 14C16O and 14C18O molecules new parameters of the rovibronic structure B0, B1, D0 and D1 of the v = 0 and v = 1 levels of the B 1Σ+ state and band origins ν0 of the 0-1 and 1-1 bands of the B - A transition were determined. A detailed analysis included the predissociation regions of the spectra observed in all analysed bands and isotopologues. The values of rotational quantum numbers and rovibronic terms of the highest nonpredissociated Jh as well as the first, already predissociated Jf levels were determined. On that basis, a new and more precise value of dissociation energy of the CO molecule was determined: cm-1. Also, atomic states of the dissociation products of this molecule, which correspond to this energy, were identified as C(3P0) + O(3P2) i.e. as both triplet ground atomic sublevels. © 2014 IOP Publishing Ltd.
The B2Σ+ - X2Σ+ transition of 12C17O+: the 2 – v'' progression.
(Taylor&Francis Group (Spectroscopy Letters), 2007) Szajna, Wojciech; Kępa, Ryszard; Hakalla, Rafał; Zachwieja, Mirosław
Three new bands of the B2Σ+-X2Σ+ system of 12C17O+ have been investigated using conventional spectroscopic techniques. The spectra were observed in a graphite hollow-cathode lamp by discharging molecular oxygen (enriched in about 45% of the 17O2 isotope) under 1.0 Torr pressure. The rotational analysis of the 2-4, 2-5, and 2-6 bands was performed with the effective Hamiltonian of Brown (Brown et al., J. Mol. Spectrosc. 1979; 74: 294-318). Molecular constants were derived from a merge calculation, including both the current wavenumbers and the spectroscopic data published by the authors previously. The principal equilibrium constants for the ground state of 12C17O+ are ωe=2185.9658(84), ωexe = 14.7674(11), Be=1.927001(38), αe=1.8236(22) × 10-2, γe=-0.331(28) × 10-4, De=6.041(12) × 10-6, βe=0.100(31) × 10-7 cm-1, and the equilibrium constants for the excited state are σe=45876.499(15), ωe=1712. 201(12), ωexe=27.3528(39), Be=1.754109(35), αe=2.8706(57) × 10-2, γe = -1.15(19) × 10-4, De=7.491(20) × 10-6, βe=2.13(12) × 10-7, γe = 2.0953(97) × 10-2, and αγe=-9.46(59) × 10-4 cm-1, respectively. Rydberg-Klein-Rees potential energy curves were constructed for the B2Σ+ and X2Σ+ states of this molecule, and Franck-Condon factors were calculated for the vibrational bands of the B-X system. Copyright © Taylor & Francis Group, LLC.