Infrared spectrum of the fundamental ν1 of deutero-isocyanic acid

1981 ◽  
Vol 59 (10) ◽  
pp. 1313-1326 ◽  
Author(s):  
D. A. Steiner ◽  
S. R. Polo ◽  
T. K. McCubbin Jr. ◽  
K. A. Wishah
Keyword(s):  
High Resolution ◽  
Infrared Spectrum ◽  
Isocyanic Acid ◽  
Centrifugal Distortion ◽  
Rotational Constants ◽  
Fundamental Band ◽  
Band Origin ◽  
Stretching Vibration ◽  
Centrifugal Distortion Constants ◽  
First Time

The ν1 fundamental band of DNCO has been observed for the first time under high resolution. The band origin for this deuterium–nitrogen stretching vibration is found to be at 2637.198 cm−1, rather distant from the previously reported value of 2634.9 cm−1. Eighteen subbands have been analyzed and term values for both ground and ν1 states with K up to 6 have been obtained. Effective rotational constants Bν and centrifugal distortion constants Dν and Hν have also been determined. Interaction is observed with the 2ν3 vibration which has a band origin around 2640 cm−1. Interesting perturbations are observed for the K = 0 and K = 4 levels of ν1.

The infrared spectrum of aminodifluoroborane, NH2BF2: Partial assignment of the fundamentals and analysis of the band near 1608 cm−1

1988 ◽  
Vol 66 (8) ◽  
pp. 2088-2099 ◽  
Author(s):  
H. M. Jemson ◽  
W. Lewis-Bevan ◽  
M. C. L. Gerry
Keyword(s):  
Infrared Spectrum ◽  
Gas Phase ◽  
Spectroscopic Constants ◽  
Centrifugal Distortion ◽  
Coriolis Interaction ◽  
Partial Assignment ◽  
Rotational Perturbation ◽  
Band Origin ◽  
Centrifugal Distortion Constants ◽  
First Time

The infrared spectrum of gas phase aminodifluoroborane, NH2BF2, has been observed for the first time. A partial assignment to the fundamental vibrations has been made. The [Formula: see text] band has been recorded at high resolution, and the rotational and centrifugal distortion constants of NH211F2 have been obtained in both the ground and 21 levels. A small rotational perturbation in the 21 level has been attributed to a perpendicular Coriolis interaction. Using a newly written least-squares fitting program, spectroscopic constants of the unseen level have been evaluated, including its band origin and the Coriolis coupling coefficient. Possible identities of the unseen level are suggested.

The Centrifugally Induced Pure Rotational Spectrum and the Structure of Sulfur Trioxide. A Microwave Fourier Transform Study of a Nonpolar Molecule

1991 ◽  
Vol 46 (8) ◽  
pp. 710-714 ◽  
Author(s):  
Volker Meyer ◽  
Dieter Hermann Sutter ◽  
Helmut Dreizler
Keyword(s):  
Fourier Transform ◽  
Sulfur Trioxide ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Rotational Constants ◽  
Nonpolar Molecule ◽  
Centrifugal Distortion Constants ◽  
First Time

AbstractThe pure rotational spectrum of sulfur trioxide has been observed for the first time. A total of 25 high-J transitions could be assigned. The rotational constants, two quartic centrifugal distortion constants, and three sextic centrifugal distortion constants were determined as: B= 10 449.0667(23) MHz, C = 5216.0330(12) MHz, DJ = 9.2651 (18) kHz, DJK = -16.3922(18) kHz, HJ, = -8.8(34) • 10-3 Hz, HJK= -15.8(73) • 10-3 Hz, and HKJ = 34.2(73) • 10-3 Hz. An r0- and an re -structure are presented: r0= 1.4198(7) Å (calculated from B), r0 = 1.4210(7) Å (calculated from C), and re = 1.4175 Å

High-Resolution Infrared Spectrum of Diazirine, H2CN2. Rovibrational Analysis of the Methylene Deformation Band

1988 ◽  
Vol 43 (4) ◽  
pp. 331-337 ◽  
Author(s):  
A. Gambi ◽  
A. Baldacci ◽  
S. Giorgianni
Keyword(s):  
Fourier Transform ◽  
High Resolution ◽  
Infrared Spectrum ◽  
Least Squares ◽  
Deformation Band ◽  
Fourier Transform Spectrometer ◽  
Centrifugal Distortion ◽  
Molecular Constants ◽  
Centrifugal Distortion Constants

Abstract The infrared spectrum of diazirine has been recorded at Doppler resolution with a high informa­tion Fourier transform spectrometer. The ν3 fundamental has been reinvestigated and the overall assignment of the rovibrational transitions has been carried out. From the least-squares analysis a more accurate set of molecular constants including the sextic centrifugal distortion constants has been determined for the level υ3 = 1 and will be reported here. The higher resolution achieved here allowed the assignment of weaker lines and many Q branch transitions. Moreover many blended lines have now been resolved and could be properly assigned.

Theoretical calculation of the low-lying electronic states of the LaH molecule

2014 ◽  
Vol 92 (9) ◽  
pp. 855-861 ◽  
Author(s):  
Salman Mahmoud ◽  
Mahmoud Korek
Keyword(s):  
Potential Energy ◽  
Internuclear Distance ◽  
Ground State ◽  
Electronic States ◽  
Electronic Energy ◽  
Centrifugal Distortion ◽  
Harmonic Frequency ◽  
Rotational Constants ◽  
Centrifugal Distortion Constants ◽  
First Time

The potential energy curves of the low-lying electronic states of the LaH molecule are reported via the CASSCF method with multireference calculations (single and double excitations with Davidson corrections). Twenty-four low-lying electronic states of the LaH molecule in the representation 2s+1Λ(+/−) below 20 000 cm−1 were investigated along with five lower electronic states in the Ω representation. The harmonic frequency ωe, the equilibrium internuclear distance Re, the rotational constants Be, and the electronic energy with respect to the ground state Te were calculated for these states. Twelve new electronic states are investigated in the present work for the first time that have not yet been observed experimentally. Using the canonical functions approach, the eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constants Dv, and the abscissas of the turning points Rmin and Rmax were calculated for the investigated electronic states up to vibrational level v = 43.

Study of the C-D Stretching Vibration Bands v1 of DCCF and DCCBr

1974 ◽  
Vol 29 (5) ◽  
pp. 698-701 ◽  
Author(s):  
Mikko Huhanantti
Keyword(s):  
Ground State ◽  
Force Constants ◽  
Centrifugal Distortion ◽  
Vibrational States ◽  
Rotational Constants ◽  
Stretching Vibration ◽  
Geometrical Data ◽  
Experimental Values ◽  
Centrifugal Distortion Constants

Abstract The rotational structures of the ν1 bands of the deuterated monohaloacetylenes DCCF and DCCBr were investigated. The rotational constants B in the ground state and in the vibrational states involved were obtained. The centrifugal distortion constants D were calculated from the force constants and the geometrical data, too. The results D = 8.7 x 10-8 cm-1 for DCCF and D = 1.9 x 10-8 cm-1 for DCCBr are compatible with the experimental values (12 ± 4) x 10-8 cm-1 and(2±2) x 10-8 cm-1, respectively.

scholarly journals Infrared spectrum of the CH3OH – CO complex in the C–O stretching region

2001 ◽  
Vol 79 (2-3) ◽  
pp. 461-466
Author(s):  
C Xia ◽  
A RW McKellar
Keyword(s):  
Carbon Monoxide ◽  
Infrared Spectrum ◽  
Gas Phase ◽  
Blue Shift ◽  
Weakly Bound ◽  
Band Origin ◽  
Simulation Based ◽  
Stretching Vibration ◽  
First Time ◽  
Rotation Component

The infrared spectrum of the weakly-bound molecular complex methanol - carbon monoxide has been observed, for the first time in the gas phase, by means of a parallel (Δ K = 0) band in the region of the carbon monoxide C–O stretching vibration. The band origin, 2154.5 cm–1, represents a blue shift of 11.2 cm–1 relative to the free CO molecule; its proximity to that of the H2O – CO complex points to a similarity of the hydrogen bonding in the two systems. The observed structure of the band could be well reproduced by a simulation based on the methyl internal rotation component of A-symmetry. A component of E-symmetry must also be present, with roughly equal intensity, but the two components were not individually resolved. The observed transitions showed evidence of predissociation broadening, leading to an estimate of t [Formula: see text] 0.5 ns for the lifetime of the upper (C–O stretching) state.PACS Nos.: 3320E, 3425, 3520P, 3640

Infrared spectrum of HNCO between 8 and 80 cm−1

1984 ◽  
Vol 62 (12) ◽  
pp. 1452-1466 ◽  
Author(s):  
L. Fusina ◽  
M. Carlotti ◽  
B. Carli
Keyword(s):  
Infrared Spectrum ◽  
Ground State ◽  
Far Infrared ◽  
Spectroscopic Constants ◽  
Centrifugal Distortion ◽  
Excited Vibrational State ◽  
Millimetre Wave ◽  
Band Origin ◽  
Centrifugal Distortion Constants ◽  
Infrared Data

The infrared spectrum of isocyanic acid, HNCO, has been recorded in the range 8–80 cm−1 with a resolution of about 0.004 cm−1a-type and b-type rotational transitions have been measured and assigned in the ground state and in the ν4 = 1, ν5 = 1, ν6 = 1, and ν5 = 2 vibrational states.Improved values of the ground state rotational and centrifugal distortion constants in the Ir S-reduced Hamiltonian of Watson have been obtained in a simultaneous analysis of our measurements and microwave, millimetre-wave, and far infrared data reported previously. Sub-band origins and effective spectroscopic constants have been determined for each excited vibrational state. An accurate value for the ν6 band origin, at 656.287 cm−1, has been deduced.

High-resolution study of the υ9 fundamental band of trans-glyoxal

2001 ◽  
Vol 79 (2-3) ◽  
pp. 479-482 ◽  
Author(s):  
D B Braund ◽  
A RH Cole
Keyword(s):  
Excited State ◽  
High Resolution ◽  
Ground State ◽  
Type B ◽  
Rotational Constants ◽  
Fundamental Band ◽  
Stretching Vibration ◽  
Resolution Study

The spectrum of trans-glyoxal has been recorded at a resolution of about 0.004 cm–1 in the region from 2770 to 2900 cm–1. 1549 lines have been assigned to the type B band due to the υ9 (bu) fundamental (antisymmetric C–H stretching vibration). The ground-state rotational constants confirm earlier values and new constants are determined for the excited state of υ9. PACS No.: 33.20E

Detection of the Infrared Spectrum of Cyanobutadiyne, HC5N

1981 ◽  
Vol 36 (10) ◽  
pp. 1052-1056 ◽  
Author(s):  
Koichi Yamada ◽  
Gisbert Winnewisser
Keyword(s):  
Infrared Spectrum ◽  
Diode Laser ◽  
Vibrational State ◽  
Tunable Diode Laser ◽  
Centrifugal Distortion ◽  
Laser Spectrometer ◽  
Excited Vibrational State ◽  
Diode Laser Spectrometer ◽  
Band Origin ◽  
Centrifugal Distortion Constants

The CN stretching band, ν2, of cyanobutadiyne has been detected by a tunable diode laser spectrometer in the wavenumber range from 2250 to 2260 cm-1. The P-and R-branch transitions, up to P(77) and R(75), of the fundamental band were identified and measured with the accuracy of 0.001 cm-1. The band origin was obtained to be 2256.12406(13) cm-1. The rotational and centrifugal distortion constants in the excited vibrational state, B′ and D′, were also determined.

The high-resolution infrared spectrum of cyanobutadiyne, HC5N: The ν7 band centered at 642 cm

1994 ◽  
Vol 72 (11-12) ◽  
pp. 1165-1178 ◽  
Author(s):  
Sybille Haas ◽  
Gisbert Winnewisser ◽  
Koichi M.T. Yamada
Keyword(s):  
High Resolution ◽  
Infrared Spectrum ◽  
Ftir Spectroscopy ◽  
Electric Discharge ◽  
Infrared Band ◽  
Millimetre Wave ◽  
Fundamental Band ◽  
Molecular Parameters ◽  
Wave Data ◽  
First Time

The ν7 infrared band of cyanobutadiyne (HC5N) was recorded for the first time with high resolution by FTIR spectroscopy using a sample produced by gas electric discharge. The fundamental band and the hot bands arising from the ν11 = and 2 states are identified. The molecular parameters, including the rotational and vibrational ℓ-type doubling constants, have been determined accurately by analyzing the spectra together with the available microwave and millimetre wave data. The intensity perturbation caused by the ℓ-type resonance in the (ν7,ν11) = (1,1) state has been clearly observed and discussed.

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