Submillimeter-wave spectroscopy of HCO+ in the excited vibrational states

Hirao, T.; Yu, Shanshan

doi:10.1016/j.jms.2007.11.014

Cited by 12 publications

(7 citation statements)

References 38 publications

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“…Klemperer's computational assignment was supported theoretically [63] and subsequently confirmed experimentally [64]. Its rotational and vibrational transitions have been thoroughly characterized by microwave [65][66][67][68][69][70][71][72][73] and infrared laser spectroscopy [74][75][76][77][78][79][80][81][82][83]. There have been many computational studies on the structure, PES [84][85][86][87][88][89], and rovibrational spectra [90][91][92][93] of HCO þ .…”

Section: Combustion Chemistry Applicationsmentioning

confidence: 99%

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO⁺, HCO, HNO, HOO, HOO^–, CH₃ ⁺, and CH₃

et al. 2009

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A general scheme to predict anharmonic vibrational frequencies and vibrationally-averaged structures and rotational constants of molecules is presented with applications to some key species in hydrocarbon combustion (some also of importance in atmospheric and/or interstellar chemistry): HCO þ , HCO, HNO, HOO, HOO -,CH þ 3 , and CH 3 . A combination of coupled-cluster singles and doubles (CCSD), CCSD with a second-order perturbation correction in the space of triples [CCSD(2) T ] and in the space of triples and quadruples [CCSD(2) TQ ], and a correlation-consistent basis set series has been employed to achieve the complete-correlation, complete-basis-set limits of the potential energy surfaces (PESs) of these species near equilibrium geometries. A new, compact representation of PESs that combines two existing representations, namely, a fourth-order Taylor expansion and numerical values on a rectilinear grid, has been proposed and shown to yield accurate frequencies, when combined with vibrational general-order configuration-interaction method. The predicted frequencies (and the observed in parentheses, when available) of the fundamentals are as follows: 823 3139 (3161) cm À1 in CH 3 . The mean absolute deviation in the predicted frequencies is 11 cm À1 .

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Section: Combustion Chemistry Applicationsmentioning

confidence: 99%

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO⁺, HCO, HNO, HOO, HOO^–, CH₃ ⁺, and CH₃

et al. 2009

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“…Since the pioneering work of Woods et al 1 in 1975, HCO + has been studied extensively by microwave and infrared spectroscopic techniques. [2][3][4][5][6][7][8][9][10][11] The rotational lines in the excited vibrational states have been studied recently up to the 810 GHz band both for HCO + and DCO + using a terahertz spectrometer, first at Ibaraki University and later at the University of Waterloo. 9,10 Ions were generated in an extended negative glow discharge in a ͑1:1:13 mTorr͒ gas mixture of H 2 / CO/ Ar.…”

Section: Introductionmentioning

confidence: 99%

Pathways and reduced-dimension five-dimensional potential energy surface for the reactions H3++CO→H2+HCO+ and H3++CO→H2+HOC+

Hirano

Roy

2008

The Journal of Chemical Physics

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To obtain theoretical insight regarding the stability and formation dynamics of the interstellar ions HCO(+) and HOC(+), stationary points and the associated vibrational frequencies on the full nine-dimensional potential energy surface for the electronic ground state have been calculated using coupled-cluster theory with both single and double substitutions (CCSD). The energetics were refined with a higher-level coupled-cluster method CCSD(T), with core-valence electron correlation treated at the complete basis set limit. To elucidate the formation mechanism and internal relaxation processes, the reaction paths for the reactions H(3) (+)+CO-->H(2)+HCO(+) and H(3) (+)+CO-->H(2)+HOC(+) were calculated at the second-order Moller-Plesset (MP2) level, and corresponding single-point energies were obtained at the higher CCSD(T)/aug-cc-pVTZ level. Based on the analysis of the main reaction processes, a reduced-dimension five-dimensional potential energy surface for this system was constructed from 128 440 ab initio points calculated at the CCSD(T)/aug-cc-pVTZ level.

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“…Because of the special importance of HCO + , its spectrum has been studied extensively. Many measurements of rotational spectra, in the ground state, ,− as well as in vibrationally excited states, − and infrared vibration–rotation spectra − of H 12 C 16 O + have been reported. The absolute infrared band intensity of the ν 1 fundamental has been measured by direct laser absorption spectroscopy of a fast ion beam .…”

Section: Introductionmentioning

confidence: 99%

Hot Band Spectroscopy of the Formyl Cation, H¹²C¹⁶O⁺

2013

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Midinfrared spectra of the formyl cation, HCO(+), were recorded by direct absorption in a glow discharge (composition CO, 50 mTorr; H2, 50 mTorr; He, 7 Torr) using a color center laser spectrometer and velocity modulation with heterodyne detection. The bands measured were 10(0)0-00(0)0, 11(1)0-01(1)0, 12(0)0-02(0)0, 12(2)0-02(2)0, 10(0)1-00(0)1, 11(1)1-01(1)1, 20(0)0-10(0)0, and 10(0)2-00(0)2. These bands were analyzed and fitted together with all other available rotationally resolved spectra to arrive at a new set of spectroscopic constants for HCO(+). The relative intensities were fit to obtain a rotational temperature, Trot = 434 ± 7 K, and vibrational temperatures for each mode, T1 = 3300 ± 240 K, T2 = 841 ± 15 K, and T3 = 3157 ± 68 K.

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Submillimeter-wave spectroscopy of HCO+ in the excited vibrational states

Cited by 12 publications

References 38 publications

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO⁺, HCO, HNO, HOO, HOO^–, CH₃ ⁺, and CH₃

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO⁺, HCO, HNO, HOO, HOO^–, CH₃ ⁺, and CH₃

Pathways and reduced-dimension five-dimensional potential energy surface for the reactions H3++CO→H2+HCO+ and H3++CO→H2+HOC+

Hot Band Spectroscopy of the Formyl Cation, H¹²C¹⁶O⁺

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Submillimeter-wave spectroscopy of HCO+ in the excited vibrational states

Cited by 12 publications

References 38 publications

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO–, CH3 +, and CH3

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO–, CH3 +, and CH3

Pathways and reduced-dimension five-dimensional potential energy surface for the reactions H3++CO→H2+HCO+ and H3++CO→H2+HOC+

Hot Band Spectroscopy of the Formyl Cation, H12C16O+

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Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO⁺, HCO, HNO, HOO, HOO^–, CH₃ ⁺, and CH₃

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO⁺, HCO, HNO, HOO, HOO^–, CH₃ ⁺, and CH₃

Hot Band Spectroscopy of the Formyl Cation, H¹²C¹⁶O⁺