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1

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Fourier transform emission spectroscopy and ab initio calculations on OsN (1999)

Ram, R. S.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 111 (1999), S. 3449-3456

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The emission spectrum of OsN has been recorded in the 3000–13 000 cm−1 region using a Fourier transform spectrometer. OsN molecules were excited in an osmium hollow cathode lamp operated with neon gas and a trace of nitrogen. Six bands observed in the 8000–12 200 cm−1 region have been classified into three transitions, a 4Π5/2–X 2Δ5/2, b 4Φ7/2–X 2Δ5/2, and b 4Φ5/2–X 2Δ5/2 with the 0–0 band origins near 8381.7, 11 147.9, and 12 127.2 cm−1, respectively. A rotational analysis of these bands provides the following equilibrium constants for the ground electronic state: ωe=1147.9492(77) cm−1, ωexe=5.4603(36) cm−1, Be=0.493 381(55) cm−1, αe=0.002 753(38) cm−1, and re=1.618 023(91) Å. Ab initio calculations have been performed on OsN and the spectroscopic properties of the low-lying electronic states have been calculated. Our assignments are supported by these calculations. The ground state of OsN has been identified as a 2Δi state consistent with the observations for the isoelectronic IrC molecule [Jansson et al., Chem. Phys. Lett. 4, 188 (1969); J. Mol. Spectrosc. 36, 248 (1970)]. The 1σ22σ21π41δ33σ2 electron configuration has been proposed for the ground state and the configurations for the other low-lying electronic states have also been discussed. This work represents the first experimental or theoretical investigation of the electronic spectra of OsN. © 1999 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.479630

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2

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Fourier transform infrared emission spectroscopy and ab initio calculations on RuN (1998)

Ram, R. S.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 109 (1998), S. 6329-6337

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The emission spectrum of RuN has been observed in the near infrared using a Fourier transform spectrometer. RuN molecules were excited in a hollow cathode lamp operated with neon gas and a trace of nitrogen. Two bands with 0–0 Q heads near 7354 and 8079 cm−1 and a common lower state have been assigned as 2Π1/2–2Σ+ and 2Π3/2–2Σ+ subbands, respectively, of a C 2Π–X 2Σ+ transition. A rotational analysis of these bands has been performed and molecular constants have been extracted. The principal molecular constants for the ground X 2Σ+ state of the most abundant 102RuN isotopomer are: B0=0.552 782 9(70) cm−1, D0=5.515(13)×10−7 cm−1, γ0 =−0.044 432(22) cm−1 and r0=1.573 869(10) Å. The excited C 2Π state has the following molecular constants: T00=7714.342 60(53) cm−1, A0=725.8064(11) cm−1, B0=0.516 843 4(80) cm−1, D0=5.685(16)×10−7 cm−1, p0=5.467(36)×10−3 cm−1 and r0=1.627 670(13) Å. Ab initio calculations have been carried out on RuN to ascertain the nature of the experimentally observed states and to predict the spectroscopic properties of the low-lying electronic states. Our electronic assignment is supported by these calculations and is also consistent with the observations for the isoelectronic RhC molecule [Kaving and Scullman, J. Mol. Spectrosc. 32, 475–500 (1969)]. The valence electron configuration 1σ22σ21π41δ43σ1 is proposed for the X 2Σ+ ground state of RuN and the configurations for the excited states have been discussed. There is no previous experimental or theoretical work on RuN. © 1998 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.477275

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3

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Infrared emission spectroscopy of NH: Comparison of a cryogenic echelle spectrograph with a Fourier transform spectrometer (1999)

Ram, R. S.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 110 (1999), S. 5557-5563

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The high-resolution emission spectrum of NH has been observed in the near infrared using a Fourier transform spectrometer (FTS) and a cryogenic echelle spectrograph (called Phoenix) at the National Solar Observatory at Kitt Peak. By using a large format InSb array detector, the newly constructed Phoenix is calculated to offer a large increase in sensitivity over a Fourier transform spectrometer for measurements near 5 μm (2000 cm−1). In order to test the performance of Phoenix, we recorded vibration–rotation emission spectra of the free-radical NH. The infrared bands of NH were produced in a microwave discharge of a mixture of NH3 and He. The rotational structure of five bands, 1–0, 2–1, 3–2, 4–3, and 5–4 in the 2200–3500 cm−1 region has also been measured using two FTS spectra. An analysis of these bands combined with the previous electronic, vibration–rotation, and pure rotation measurements provides improved molecular constants for the ground electronic state. In particular, we have extended the range of measured J values so that the new constants are suitable for predicting line positions in high-temperature sources such as stellar atmospheres and flames. A comparison of the Phoenix spectra with the FTS spectra confirms the higher sensitivity of the Phoenix spectrometer. The relative advantages and disadvantages of instruments like Phoenix are discussed. Although designed for astronomical work, cryogenic echelle spectrographs have applications in the ultrasensitive detection of molecules in chemical physics. © 1999 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.478453

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4

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Fourier transform emission spectroscopy of the B 1Π–X 1Σ+, C 1Σ+–X 1Σ+, and G 1Π–X 1Σ+ systems of ScH and ScD (1996)

Ram, R. S. ; Bernath, P. F.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 105 (1996), S. 2668-2674

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The emission spectra of ScH and ScD have been observed in the 380 nm–2.5 μm spectral region using a Fourier transform spectrometer. The molecules were excited in a scandium hollow cathode lamp operated with neon gas and a trace of hydrogen or deuterium. Three transitions with a common lower state, assigned as the ground X 1Σ+ state, have been observed in the near infrared and visible regions. The ScH bands with 0–0 band origins at 5404, 13 574, and 20 547 cm−1 have been assigned as the B 1Π–X 1Σ+, C 1Σ+–X 1Σ+, and G 1Π–X 1Σ+ transitions, respectively. A rotational analysis of the 0–0, 1–1, 1–0, and 2–1 bands of the B 1Π–X 1Σ+ system, the 0–0 and 1–1 bands of the C 1Σ+–X 1Σ+ system and the 0–0 band of the G 1Π–X 1Σ+ system has been obtained. The principal molecular constants for the X 1Σ+ state of ScH are ΔG(1/2)=1546.9730(14) cm−1, Be=5.425 432(48) cm−1, αe=0.124 802(84) cm−1 and re=1.775 427(8) A(ring). The corresponding band systems of ScD have also been analyzed. A rotational analysis of the 0–0, 1–1, and 1–0 bands of the B 1Π–X 1Σ+ system, the 0–0, 1–1, 0–1, and 1–2 bands of the C 1Σ+–X 1Σ+ system and the 0–0 band of the G 1Π–X 1Σ+ system has been obtained. The equilibrium molecular constants determined for the ground state of ScD are ωe=1141.2650(31) cm−1, ωexe=12.3799(15) cm−1, Be=2.787 432(41) cm−1, αe=0.045 321(73) cm−1, and re=1.771 219(13) A(ring). The ScH assignments are supported by recent theoretical predictions made by Anglada et al. [Mol. Phys. 66, 541 (1989)] as well as the experimental results available for ScF and the isovalent YH and LaH molecules. Although some unassigned bands have been attributed to ScH and ScD by previous workers, there have been no previous analyses of ScH or ScD spectra. © 1996 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.472130

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5

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The low-lying electronic states of CoF (1996)

Ram, R. S. ; Bernath, P. F. ; Davis, S. P.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 104 (1996), S. 6949-6955

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The emission spectrum of CoF has been investigated in the 820 nm–3.5 μm spectral region using a Fourier transform spectrometer. The bands were excited in a carbon tube furnace by the reaction of cobalt metal vapor and CF4 at a temperature of about 2300 °C. The bands observed in the 3000–9000 cm−1 region have been classified into three new transitions. The bands with 0-0 R-heads at 3458 cm−1, 3759 cm−1, and 4012 cm−1 have been assigned as the 3Δ1–3Φ2, 3Δ2–3Φ3, and 3Δ3–3Φ4 subbands of the C 3Δ–X 3Φi electronic transition. To higher wave numbers, two bands with R-heads at 8396 cm−1 and 8565 cm−1 have been assigned as the 3Δ2–3Φ3 and 3Δ3–3Φ4 subbands of the D 3Δ–X 3Φi transition. In addition, the bands with R-heads at 6339 cm−1 and 6542 cm−1 have been assigned as the 0-0 3Φ4–3Δ3 and 3Φ3–3Δ2 subbands of the G 3Φ–C 3Δ transition. The G 3Φ–X 3Φ transition has been reported previously as the [10.3]3Φ–X 3Φ transition. The rotational analysis of many bands of these transitions has been obtained and the molecular constants for the two new low-lying excited states have been extracted. Six new band involving the high vibrational levels of ground state (up to v=6) have been identified in the 3Φ4–3Φ4 subband of the G 3Φ–X 3Φ transition. The rotational analysis of these bands provides improved constants for the ground state. We have noticed, as have previous workers, the strong correspondence that exists between the states of transition metal monofluorides and monohydrides. In addition, all of the low-lying states of CoF and CoH are related to the low-lying terms of the Co+ atom. We discuss these correlations between the energy levels of CoF, CoH, and Co+. © 1996 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.471411

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6

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Fourier transform emission spectroscopy of new infrared systems of LaH and LaD (1996)

Ram, R. S. ; Bernath, P. F.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 104 (1996), S. 6444-6451

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The electronic emission spectra of LaH and LaD have been investigated in the 3 μm–700 nm spectral region using a Fourier transform spectrometer. The molecules were excited in a lanthanum hollow cathode lamp operated with neon gas and a trace of hydrogen or deuterium. The bands observed in the 1 μm–3 μm region have been assigned into two new electronic transitions; A 1Π–X 1Σ+ and d 3Φ–a 3Δ. The LaH bands with origins at 4533.5593(8) cm−1 and 4430.1916(13) cm−1 have been assigned as the 0-0 and 1-1 bands of the A1Π–X 1Σ+ transition. The rotational analysis of these bands provides the following principal molecular constants for the ground X 1Σ+ state, Be=4.080 534(80) cm−1 and αe=0.077 39(10) cm−1 and re=2.031 969(20) A(ring). To higher wave numbers, three subbands of LaH with origins at 5955.8568(16) cm−1, 6238.3768(8) cm−1, and 6306.6757(15) cm−1 have been assigned as the 3Φ2–3Δ1, 3Φ3–3Δ2, and 3Φ4–3Δ3 subbands of the d 3Φ–a 3Δ electronic transition. The rotational analysis of the 0-0 and 1-1 bands of the 3Φ2–3Δ1 and 3Φ4–3Δ3 subbands and the 0-0, 1-1, and 2-2 bands of the 3Φ3–3Δ2 subband has been obtained and effective equilibrium constants for the spin components of the d 3Φ and the a 3Δ states have been extracted. Magnetic hyperfine structure was also observed in the a 3Δ state. The rotational analysis of the corresponding LaD transitions has also been carried out and equilibrium constants for the ground and excited states have been determined. The singlet–triplet interval between the X 1Σ+ state and the a 3Δ state is not known but on the basis of ab initio calculation and by comparison with LaF and YH, we believe that the ground state of LaH is a 1Σ+ state. © 1996 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.471365

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