A simultaneous analysis of the microwave, submillimeterwave, far infrared, and infrared-microwave two-photon transitions between the ground and ν2 inversion-rotation levels of 14NH3

Urban, Štěpán; Špirko, V.; Papoušek, D.; Kauppinen, J.; Belov, S. P.; Gershtein, L.; Krupnov, A. F.

doi:10.1016/0022-2852(81)90179-x

Cited by 125 publications

(18 citation statements)

References 18 publications

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“…We employed the SPFIT software [85,86] to implement the effective Hamiltonian developed in [80][81][82][83][84]7]. It is in the same general form as the effective Hamlitonian used by Belov et al [45], Urban et al [64], and Poynter and Margolis [54,55]. Using the notational convention by Sarka and Schrötter [7] this effective Hamiltonian (H) can be expressed as follows (bold symbols distinguish vectorial or tensorial operators from scalar quantities):…”

Section: Resultsmentioning

confidence: 99%

Measurements of 14NH3 in the ν2=1 state by a solid-state, photomixing, THz spectrometer, and a simultaneous analysis of the microwave, terahertz, and infrared transitions between the ground and ν2 inversion–rotation levels

Chen

Pearson

Pickett

et al. 2006

Journal of Molecular Spectroscopy

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Section: Resultsmentioning

confidence: 99%

Measurements of 14NH3 in the ν2=1 state by a solid-state, photomixing, THz spectrometer, and a simultaneous analysis of the microwave, terahertz, and infrared transitions between the ground and ν2 inversion–rotation levels

Chen

Pearson

Pickett

et al. 2006

Journal of Molecular Spectroscopy

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“…Tunneling splittings are described better. The ground-state tunneling splitting is 0.6 cm −1 , on AMMPOT2, which is 25% off the experimental value of 0.79 cm −1 (Urban et al 1981). Marquardt et al (2005) also reviewed other PESs for ammonia that are important from the prospective of high-resolution spectroscopy (Lin et al 2002, Yurchenko et al 2005a,b,c, Rajamäki et al 2003, Leonard et al 2003.…”

Section: Ammoniamentioning

confidence: 89%

Global Analytical Potential Energy Surfaces for High‐resolution Molecular Spectroscopy and Reaction Dynamics

Marquardt¹,

Qüack²

2011

Handbook of High‐resolution Spectroscopy

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Analytical representations of potential energy hypersurfaces for the nuclear motion in polyatomic molecules from ab initio theory and experiment are discussed in a general way. The qualification of potential hypersurface representations from ab initio theory regarding the description of experimental data from rovibrational high-resolution spectroscopy and chemical reaction kinetics is analyzed in more detail for a restricted group of molecules including methane, CH 4 , ammonia, NH 3 , H 2 O 2 , and (HF) 2 . Current methods for the derivation of analytical representations of potential energy surfaces as well as some applications are reviewed.

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“…For 14 NH 3 , there exists a large number of at least partially assigned high-resolution experimental spectra [2,13,20,[29][30][31]38,41,42,45,46,[50][51][52][53][54]57,62,67,69,76,77,79,[84][85][86]88,91,92,95,96,98,99,112,119,[128][129][130]132,135,139,140,142,146,148]. The data from room-temperature measurements are augmented by data from a number of warm (373 K) [31,46], hot (up to 1640 K) [129,135,137,…”

Section: Experimental Data and Data Treatmentmentioning

confidence: 99%

“…This was done by setting the energy of the ð000 0 0 0 Þ [11] state to 16.172993 cm -1 resulting from an EH fit [52], with an assumed zero uncertainty. (IIb) 81UrSpPaKa [45]: The lines measured include a few Δk ¼ 7 3 "perturbation allowed" transitions.…”

Section: Magic Numbersmentioning

confidence: 99%

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MARVEL analysis of the measured high-resolution spectra of 14NH3

Derzi

Furtenbacher

Tennyson

et al. 2015

Journal of Quantitative Spectroscopy and Radiative Transfer

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a b s t r a c tAccurate, experimental rotational-vibrational energy levels and line positions, with associated labels and uncertainties, are reported for the ground electronic state of the symmetric-top 14 NH 3 molecule. All levels and lines are based on critically reviewed and validated high-resolution experimental spectra taken from 56 literature sources. The transition data are in the 0.7-17 000 cm À 1 region, with a large gap between 7000 and 15 000 cm À 1 . The MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm is used to determine the energy levels. Out of the 29 450 measured transitions 10 041 and 18 947 belong to ortho-and para-14 NH 3 , respectively. A careful analysis of the related experimental spectroscopic network (SN) allows 28 530 of the measured transitions to be validated, 18 178 of these are unique, while 462 transitions belong to floating components. Despite the large number of spectroscopic measurements published over the last 80 years, the transitions determine only 30 vibrational band origins of 14 NH 3 , 8 for ortho-and 22 for para-14 NH 3 . The highest J value, where J stands for the rotational quantum number, for which an energy level is validated is 31. The number of experimental-quality ortho-and para-14 NH 3 rovibrational energy levels is 1724 and 3237, respectively. The MARVEL energy levels are checked against ones in the BYTe firstprinciples database, determined previously. The lists of validated lines and levels for 14 NH 3 are deposited in the Supporting Information to this paper. Combination of the MARVEL energy levels with first-principles absorption intensities yields a huge number of experimental-quality rovibrational lines, which should prove to be useful for the understanding of future complex high-resolution spectroscopy on 14 NH 3 ; these lines are also deposited in the Supporting Information to this paper.

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A simultaneous analysis of the microwave, submillimeterwave, far infrared, and infrared-microwave two-photon transitions between the ground and ν2 inversion-rotation levels of 14NH3

Cited by 125 publications

References 18 publications

Measurements of 14NH3 in the ν2=1 state by a solid-state, photomixing, THz spectrometer, and a simultaneous analysis of the microwave, terahertz, and infrared transitions between the ground and ν2 inversion–rotation levels

Measurements of 14NH3 in the ν2=1 state by a solid-state, photomixing, THz spectrometer, and a simultaneous analysis of the microwave, terahertz, and infrared transitions between the ground and ν2 inversion–rotation levels

Global Analytical Potential Energy Surfaces for High‐resolution Molecular Spectroscopy and Reaction Dynamics

MARVEL analysis of the measured high-resolution spectra of 14NH3

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