Infrared Absorption Spectrum of Hydrogen Cyanide

Choi, Kyu Nam; Barker, E. F.

doi:10.1103/physrev.42.777

Cited by 44 publications

(21 citation statements)

References 4 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…They determined the three fundamental vibrational frequencies and assigned all of the eight known bands correctly. In the same year Brackett and Liddel 38 (and a year later Choi and Barker 39 ) detected new combination bands. The amount of vibrational data available for HCN allowed Adel and Barker 40 to set up the dependence of the band centers on the vibrational quantum numbers for the 16 known bands.…”

Section: Introductionmentioning

confidence: 90%

Complete experimental rovibrational eigenenergies of HCN up to 6880 cm−1 above the ground state

Mellau

2011

The Journal of Chemical Physics

View full text Add to dashboard Cite

The [H,C,N] molecular system is a very important model system to many fields of chemical physics and the experimental characterization of highly excited vibrational states of this molecular system is of special interest. This paper reports the experimental characterization of all 3822 eigenenergies up to 6880 cm −1 relative to the ground state in the HCN part of the potential surface using high temperature hot gas emission spectroscopy. The spectroscopic constants for the first 71 vibrational states including highly excited bending vibrations up to v 2 = 10 are reported. The perturbed eigenenergies for all 20 rotational perturbations in the reported eigenenergy range have been determined. The 11 070 eigenenergies up to J = 90 for the first 123 vibrational substates are included as supplement to this paper. We show that a complete ab initio rovibrational analysis for a polyatomic molecule is possible. Using such an analysis we can understand the molecular physics behind the Schrödinger equation for problems for which perturbation theoretical calculations are no more valid. We show that the vibrational structure of the linear HCN molecule persists approximately up to the isomerization barrier and only above the barrier the accommodation of the vibrational states to the double well structure of the potential takes place.

show abstract

Section: Introductionmentioning

confidence: 90%

Complete experimental rovibrational eigenenergies of HCN up to 6880 cm−1 above the ground state

Mellau

2011

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…The indicative survey showed that calculated by this way wavenumbers overlap with real infrared modes of the molecules. [5]. The latter frequency (band 1) has not been observed directly since the band associated with it is of extremely low intensity- Figure 2.…”

Section: Main Infrared Regionsmentioning

confidence: 99%

“…In these calculations it was used: force constants k= 5×10 5 dyne/cm for 'single bond' (C-H) and force constant k=15×10 5 correspond to biggest band (band 1) on IR spectrum of acetylene (Fig.4). From ν -1 do not correspond to any band on IR water spectrum.…”

Section: B Calculation Of Molecular Vibration Of Water By Thermodynamentioning

confidence: 99%

Some empirical correlations between the thermodynamic properties of hydrogen cyanide, water and acetylene molecules and their infrared spectra

Atanasov¹

2018

TJS

View full text Add to dashboard Cite

A new method for calculating vibrational modes in the infrared region of the spectrum is proposed. The method is based on the thermodynamic parameters of the molecules-standard molar Gibbs free energy change of molecular formation ΔG f 0 (kJ/mol), standard molar enthalpy change of molecular formation ΔH f 0 (kJ/mol) and standard molar entropy of molecule S 0 (J/mol·K). From these thermodynamics parameters the vibrational modes can be calculated using T G = ΔG f 0 /S 0 and T H = ΔH f 0 /S 0 (in K) as 'apparent' temperatures. After equation of thermal energy kT G and kT H (where k is Boltzmann constant) to energy of electromagnetic quanta hf G and hf H (where f is frequency in Hz), it can calculate the wavenumbers (in cm -1 ) of vibrational modes as: kT G /ch and kT H /ch (where c is the speed of light and h is the Planck constant).

show abstract

“…The bands at 3334 and 3286 cm -1 in Fig. 3 were attributed to the P and R branches of HCN based on the work of Choi and Barker [57]; the paper also allows an estimate of the extinction coefficient of the 3334 cm -1 band of 2.8 M -1 cm -1 . Fig.…”

Section: Data Manipulationmentioning

confidence: 99%

The Production of Ketene and C5O2 from CO2, N2 and CH4 in a Non-thermal Plasma Catalysed by Earth-Abundant Elements: An In-Situ FTIR Study

Christensen

Ali

Mashhadani

et al. 2018

Plasma Chem Plasma Process

View full text Add to dashboard Cite

In situ Fourier Transform Infra Red spectroscopy was employed to study the plasma glow region of a non-thermal plasma between two Macor dielectrics and fed with CO 2 , CH 4 and N 2 . CO, HCN and formaldehyde were produced and rapidly attained steadystate conditions. In addition, the chain oxides C 5 O 2 and ketene were observed (the first time such species have been seen in the dry reforming of methane) and a liquid film was produced comprising multiple components, one of which was acetamide. The data were interpreted in terms of catalysis by the Macor dielectric and a wholly novel, multizone model in which the liquid film plays a direct and important role. The data obtained in the plasma experiments were compared to an analogous, thermal experiment. Importantly, the results from this work could have major implications across the fields of catalysis, synthesis and origin-of-life chemistry.

show abstract

Infrared Absorption Spectrum of Hydrogen Cyanide

Cited by 44 publications

References 4 publications

Complete experimental rovibrational eigenenergies of HCN up to 6880 cm−1 above the ground state

Complete experimental rovibrational eigenenergies of HCN up to 6880 cm−1 above the ground state

Some empirical correlations between the thermodynamic properties of hydrogen cyanide, water and acetylene molecules and their infrared spectra

The Production of Ketene and C5O2 from CO2, N2 and CH4 in a Non-thermal Plasma Catalysed by Earth-Abundant Elements: An In-Situ FTIR Study

Contact Info

Product

Resources

About