Rotational Analysis of the 1–4 Band of the B 2Σ+–X 2Σ+ System of 14C16O+

ABSTRACT

High-resolution emission spectrum of the 1–4 band of the B ²Σ⁺–X ²Σ⁺ transition of ¹⁴C¹⁶O⁺ was observed for the first time by conventional emission spectroscopy. The band spectrum was excited in a water-cooled Geissler lamp filled with commercial gaseous carbon monoxide enriched in about 80% of the radiocarbon ¹⁴C. A rotational analysis has been carried out and obtained molecular constants have been merged with previously published data for the B ²Σ⁺–A ²Π_i and A ²Π_i–X ²Σ⁺ transitions. The principal equilibrium constants for the ground X ²Σ⁺ state obtained from this work are ω_e = 2121.7726(98), ω_e x _e = 13.9055(27), B _e = 1.815290(30), α_e = 1.6594(33) × 10^?2, and γ_e = ? 0.377(73) × 10^?4 cm^?1. Also, presently known experimental equilibrium molecular constants of the X ²Σ⁺ states of the CO⁺ isotopic molecules are summarized and isotopic dependence of the B _e and ω _e constants is discussed.     

The B 2Σ+–X 2Σ+ Transition of 12C17O+: The 2‐υ″ Progression

Abstract

Three new bands of the B ²Σ⁺–X ²Σ⁺ 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 ω_e=2185.9658(84), ω_e x _e = 14.7674(11), B _e=1.927001(38), α_e=1.8236(22)×10^?2, γ_e=?0.331(28)×10^?4, D _e=6.041(12)×10^?6, β_e=0.100(31)×10^?7 cm^?1, and the equilibrium constants for the excited state are σ_e=45876.499(15), ω_e=1712.201(12), ω_e x _e=27.3528(39), B _e=1.754109(35), α_e=2.8706(57)×10^?2, γ_e = ?1.15(19)×10^?4, D _e=7.491(20)×10^?6, β_e=2.13(12)×10^?7, γ_e = 2.0953(97)×10^?2, and α_γe=?9.46(59)×10^?4 cm^?1, respectively. Rydberg–Klein–Rees potential energy curves were constructed for the B ²Σ⁺ and X ²Σ⁺ states of this molecule, and Franck–Condon factors were calculated for the vibrational bands of the B–X system.     

Average (Recommended) Half-Life Values for Two-Neutrino Double-Beta Decay

All existing "positive" results on two-neutrino double-beta decay in different nuclei were analyzed. Using procedure recommended by Particle Data Group weighted average values for half-lives of ⁴⁸Ca, ⁷⁶Ge, ⁸²Se, ⁹⁶Zr, ¹⁰⁰Mo, ¹⁰⁰Mo-¹⁰⁰Ru (0⁺ ₁), ¹¹⁶Cd, ¹⁵⁰Nd and ²³⁸U were obtained. Existing geochemical data were analyzed and recommended values for half-lives of ¹²⁸Te and ¹³⁰Te are proposed. We recommend to use these results as the most precise and reliable values for half-lives at this moment.     

Measurement of uranium and its isotopes at trace levels in environmental samples using mass spectrometry

Actinides have widely entered the environment as a result of nuclear accidents and atmospheric weapon testing. These radionuclides, especially uranium, are outstanding radioactive pollutants, due to their high radiotoxicity and long half-lives. In addition to this, since depleted uranium (DU) has been used in the Balkan conflict in 1999, there has been a concern about the possible consequences of its use for the people and environment. Therefore, accurate, precise and simple determination methods are necessary in order to evaluate the human dose and the concentration and effects of these nuclides in the environment. The principal isotopes of uranium e.g. ²³⁵U and ²³⁸U are of primordial origin and ²³⁴U present in radioactive equilibrium with ²³⁸U. ²³⁶U occurs in nature at ultra trace concentrations with a ²³⁶U: ²³⁸U atom ratio of 10⁻¹⁴. Concentrations of uranium in soil samples were determined using inductively coupled plasma mass spectrometry (ICP-MS) and isotope ratios of uranium were measured using a thermal ionisation mass spectrometer. Radioactive dis-equilibrium of ²³⁴/²³⁸U, depletion of ²³⁵/²³⁸U and significant evidence of ²³⁶U/²³⁸U were noticed in soil samples.      

One- and two-dimensional C–H/N–H dipolar correlation experiments under fast magic-angle spinning for determining the peptide dihedral angle φ

A recently proposed ¹³C–¹H recoupling sequence operative under fast magic-angle spinning (MAS) [K. Takegoshi, T. Terao, Solid State Nucl. Magn. Reson. 13 (1999) 203–212.] is applied to observe ¹³C–¹H and ¹⁵N–¹H dipolar powder patterns in the ¹H–¹⁵N–¹³C–¹H system of a peptide bond. Both patterns are correlated by ¹⁵N-to-¹³C cross polarization to observe one- or two-dimensional (1D or 2D) correlation spectra, which can be simulated by using a simple analytical expression to determine the H–N–C–H dihedral angle. The 1D and 2D experiments were applied to N-acetyl[1,2-¹³C,¹⁵N] -valine, and the peptide φ angle was determined with high precision by the 2D experiment to be ±155.0°±1.2°. The positive one is in good agreement with the X-ray value of 154°±5°. The 1D experiment provided the value of φ=±156.0°±0.8°.     

The Influence on NMR Parameters of Silicon Penta Coordination in Silatranes

¹H, ¹³C, ¹⁹F and ²⁹Si NMR chemical shifts and coupling constants for Si-substituted silatranes, XSi(OCH₂CH₂)₃N, and triethoxysilanes, XSi(OCH₂CH₃)₃, where X = H, CH₃, and F have been studied. Expansion of the coordination numbers of silicon and tin leads to similar changes in the NMR parameters.     

Thermonuclear reaction rates from (p,n) reactions

Thermonuclear reaction rates for the temperature range 1≤T ₉≤5 have been extracted from experimentally measured (p, n) cross sections for⁴⁵Sc⁵⁰Ti,⁵¹V,⁵⁴Cr,⁵⁵Mn and⁵⁹Co nuclides below 5 MeV bombarding energy. These reaction rates are important in the build-up of medium and heavy nuclides in the stellar evolution process and nucleosynthesis. To enhance the usefulness of these reaction rates in astrophysical calculations, they have been fitted to an analytic function of temperature, valid throughout the temperature range considered here.     

Global fittings of NNO and NNO vibrational-rotational line positions using the effective Hamiltonian approach

An effective Hamiltonian built up to sixth order in the Amat-Nielsen ordering scheme describing all rovibrational energy levels in the ground electronic state and containing in explicit form all resonance interaction terms due to the approximate relations between harmonic frequencies ω₁≈2ω₂ and ω₃≈4ω₂ was applied to model the observed rovibrational line positions (collected from the literature) of ¹⁴N¹⁵N¹⁶O and ¹⁵N¹⁴N¹⁶O isotopologues of nitrous oxide. For ¹⁴N¹⁵N¹⁶O, 124 effective Hamiltonian parameters were fitted to near 28 000 observed line positions covering the 0.8-8860 cm⁻¹ spectral range. The RMS of the weighted fit is 0.00126 cm⁻¹ and dimensionless standard deviation is 1.48. For ¹⁵N¹⁴N¹⁶O, 121 effective Hamiltonian parameters were fitted to more than 31 000 observed line positions covering the same spectral interval. The RMS of the weighted fit is 0.00185 cm⁻¹ and dimensionless standard deviation is 1.85. In both cases the models describe all available line positions with precision compatible to the measurement uncertainties. A number of local resonance perturbations was found and discussed. Among these perturbations there are interpolyad resonance Coriolis interactions. A comparison of HITRAN-2008 data with the calculations based on the fitted models is presented.     

One-neutron knockout from Ne isotopes

One-neutron knockout reactions of ^24–28Ne in a beryllium target have been studied in the Fragment Separator (FRS), at GSI. The results include inclusive one-neutron knockout cross-sections as well as longitudinal-momentum distributions of the knockout fragments. The ground-state structure of the neutron-rich neon isotopes was obtained from an analysis of the measured momentum distributions. The results indicate that the two heaviest isotopes, ²⁷Ne and ²⁸Ne, are dominated by a configuration in which a s_1/2$s_{1/2}$ neutron is coupled to an excited state of the ²⁶Ne and ²⁷Ne core, respectively.     

Determination of the Products of Irradiation of Natural Molybenum By Deuterons with Energy up to 13 MeV by Means of Semiconductor Gamma- and X-Ray Spectrometry

Introduction

Among the products of irradiation of natural molýbdenum by deuterons with energies up to 13 MeV, by means γ and X-ray speclrometry were identified these radlonudldes: ⁹⁹Nb, ^92mNb, ^95m+gNb ⁹⁶Nb, ⁹⁹Mo, ¹⁰¹Mo, ⁹²Tc, ^93m+gTc, ^94m+g^>Tc, ^95m+gTc, ⁹⁶Tc, ^97mTc, ^99mTc,¹⁰¹Tc, and ⁸⁹Zr. With the more intensive lines of γ transitions of ⁹⁰Nb, ⁹⁶Nb, ^93m+gTc, ^94m+gTc, ^95m+gTc, ⁹⁹Tc and ^97mTc accurate photon energies have been established and for the lines 1475.7 and 1520.5 keV of ⁹³Tc, 820.2 keV of ^95mTc, and 96.4 keV of ^97mTc also the absolute intensities of the emitted γ were determined. By means of aluminium foils, by which the set of Mo foils had been interlaid, the atomic recoil in forward and backward direction ivas established for the 17.82 mg/cm² Mo foils and deuteron energy up to 12.7 MeV and the ion current of 3.4 μA.     

Spectroscopy of Na: Bridging the two-proton radioactivity of Mg

The unbound nucleus ¹⁸Na, the intermediate nucleus in the two-proton radioactivity of ¹⁹Mg, was studied by the measurement of the resonant elastic scattering reaction H(¹⁷Ne,p)¹⁷Ne performed at 4 A.MeV using a radioactive beam from the SPIRAL Facility. Spectroscopic properties of the low-lying states were obtained in an R-matrix analysis of the excitation function.     

Isochronous Mass Measurements of Hot Exotic Nuclei

A novel method for mass measurements of short-lived exotic nuclides is presented. Exotic nuclides were produced and separated in flight at relativistic energies with the fragment separator (FRS) and were injected into the experimental storage ring (ESR). Operating the ESR in the isochronous mode we performed mass measurements of neutron deficient fragments of ⁸⁴Kr with half-lives larger than 50 ms. However, this experimental technique is applicable in a half-life range down to a few μs. A mass resolving power of 110000 (FWHM) has been achieved. Results are presented for the masses of ⁶⁸As, ^70,71Se and ⁷³Br. This revised version was published online in July 2006 with corrections to the Cover Date.     

The X2Π and A2Σ+ states of FH+, ClH+ and BrH+: theoretical study of their g -factors and fine/hyperfine structures

Theoretical calculations on the fine, hyperfine and Zeeman (g-factor) parameters are reported for the X²Π and A²Σ⁺ states of FH⁺, ClH⁺ and BrH⁺. The fine-structure constants [spin–orbit (A), Λ-doubling (p, q) and spin–rotation constants (γ _Π, γ _Σ)] are evaluated up to second order (via SO/L couplings with several excited states) using a multireference configuration interaction (MRCI) method, a Breit–Pauli Hamiltonian and 6-311++(2d,2pd) basis sets. Hyperfine constants of magnetic and electric type [Frosch–Foley (a, b, c, d) and nuclear quadrupole (eQq ₀, eQq ₂)] are studied with density functional methods and various basis sets. Magnetic dipole moments (parameterized via g-factors) are calculated in second order like the fine structure constants. The situation is somewhat complex for X²Π since no less than five different g’s have to be evaluated in second order. In general, our results are in good agreement with those reported in the literature, mostly limited to the ground state. Our calculations confirm that, at equilibrium, all second-order properties are dominated by the couplings between the electronic states X and A.     

Solution Structures of Pyrophthalones,III: Complementary Application of 14N/16N-NMR Spectroscopy to Study Solution Structures of Pyrophthalones

The solution structures of nine pyrophthalone-type substances are determined by ¹⁴N / ¹⁵N-NMR-spectroscopy. Mostly depending on the conditions (solvent, solubility, chemical nature of the compound), both isotopes can be used complementary to obtain reliable data. Additionally, for some compounds ¹⁵N solid state NMR data are available and demonstrate the structural identity in solution and the solid state.     

Structural and 14N EFG Information on Solid Imidazole by 13C CP/MAS NMR Data

Residual dipolar coupling between carbons and ¹⁴N nuclei in the ¹³C CPMAS NMR spectrum of solid imidazole is studied. Calculations of expected splittings with a previously reported equation leads to the complete assignment of the solid state carbon chemical shifts. Additionally, information is provided on the location of ¹⁴N electric field gradient axes at the N-H site.     

Investigation of two- and three-nucleon transfer reactions in12C +56Fe

Multi-nucleon transfer reactions⁵⁶Fe(¹²C, X) have been studied at an incident¹²C energy of 60 MeV. Angular distributions of¹⁰Be and⁹Be corresponding to 2p and 2p 1n transfer reactions in transition to low-lying states in the residual nuclei have been measured. The angular distribution data for 2p transfer have been analysed in terms of finite range DWBA calculations assuming a one-step transfer of two protons. The spectroscopic factors for three low-lying transitions observed in⁵⁶Fe(¹²C,¹⁰Be)⁵⁸Ni have been extracted. Transfer probabilities for the ground state transition in two- and three-nucleon stripping channels have been obtained and compared with the corresponding sequential transfer probabilities in order to emphasise the role of direct transfer of nucleons vis-a-vis sequential transfer.     

NMR and AM1 Study of the Tautomeric Equilibrium of Isochroman-1,2-diones

Reaction of homophtalic anhydrid with aliphatic or aryl anhydrids (or acid chlorides) and an appropriate base gives 4-acyl and 4-aroylisochroman-1,3-diones. The structure of these isochroman-1,3-diones was determined by ¹H, ¹³C and ¹⁷O NMR spectrometry. In solution, among the three possible tautomers, only the enolic one with exocyclic double bond was observed. These results are in good agreements with AMI calculations ones.     

New spectroscopic studies of the Comet-Tail (AΠi-XΣ) system of the CO molecule

In the electronic emission spectrum of the ¹²C¹⁶O⁺ molecule, 11 bands of the Comet-Tail (A²Π_i-X²Σ⁺) system have been recorded and analyzed. Spin splitting in most of the observed lines of the 0-2, 1-0, 2-0, 2-1, 3-0, 4-0, 4-2, 6-0, 7-0, 7-1, and 8-1 bands, comprising nearly 3400 lines, has been recorded under high resolution by conventional spectroscopy. The rotational analysis of bands has been performed by nonlinear least-squares procedures and by means of effective Hamiltonians of Brown et al. and the rovibronic structure parameters have been obtained. The data of bands of the A-X system and earlier analyzed bands of the B-X and B-A systems have been merged together. As a result of this global fit, the state of information about the energy structure has been significantly enlarged for the A state and enlarged and improved for the X state. Also RKR potential curves for both states and Franck-Condon factors as well as r-centroids of the Comet-Tail system of CO⁺ have been calculated.     

Testing QED with resonance conversion

Various phenomena: hyperfine shift of ²⁰⁹Bi⁸²⁺, nuclear decay of ²²⁹Th and ¹⁶⁹Yb⁶⁹⁺ are considered as cross-invariant channels of the internal conversion process from the viewpoint of testing QED. The way of accelerating nuclear decay in laser field via merging the nuclear and laser photons is discussed. Discovering this fundamental process would give a convincing test of both QED along with our experimental abilities.     

Rotational analysis of the (4, 8) band in the A-X system of Cl2

Thirty-four rovibronic spectral lines of the Ω=1/2 component of the (4, 8) band in the A-X system of ³⁵Cl₂⁺ were observed in the range of 16,940-17,010 cm⁻¹, employing optical heterodyne-enhanced velocity modulation spectroscopy. Nonlinear least-squares fitting the effective Hamiltonians results in precise band origin and other molecular constants of the levels involved.