Rovibrational Constants for the ν6 and 2ν9 Bands of HCOOD by Fourier Transform Infrared Spectroscopy

Tan, T.L.; Goh, Khim Yong; Ong, P.P.; Teo, Hock-Hai

doi:10.1006/jmsp.1999.7941

Cited by 23 publications

(8 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The available experimental Assignment data for overtone or combination bands is very limited in the gas phase 58,[65][66][67] , see Table V, but more significant in rare-gas matrices thanks to Marushkevich et al, 12 see Table S5 in the Supplementary Material. From gas-phase measurements, the rotational structure of the ν 3 , ν 4 , ν 5 , ν 6 , ν 7 , and ν 9 fundamentals have been studied 57,[65][66][67][68][69][70][71] as well as in the 2ν 9 overtone band. 65 Theoretical results compared to gas phase experimental and B3LYP/aug-cc-pVTZ VPT2 anharmonic computations are gathered in Table III for the fundamental transition frequencies.…”

Section: B Trans-hcoodmentioning

confidence: 99%

“…From gas-phase measurements, the rotational structure of the ν 3 , ν 4 , ν 5 , ν 6 , ν 7 , and ν 9 fundamentals have been studied 57,[65][66][67][68][69][70][71] as well as in the 2ν 9 overtone band. 65 Theoretical results compared to gas phase experimental and B3LYP/aug-cc-pVTZ VPT2 anharmonic computations are gathered in Table III for the fundamental transition frequencies. For the fundamentals, the RMSD is 7 cm -1 and the maximum deviation is 19 cm -1 for ν 8 but as has already been pointed out in the DCOOD case, the concerned experimental results were obtained a relatively long time ago.…”

Section: B Trans-hcoodmentioning

confidence: 99%

See 1 more Smart Citation

Vibrational states of deuterated trans- and cis-formic acid: DCOOH, HCOOD, and DCOOD

Aerts

Carbonnière

Richter

et al. 2020

The Journal of Chemical Physics

View full text Add to dashboard Cite

The vibrational eigenenergies of the deuterated forms of formic acid (DCOOD, HCOOD, and DCOOH) have been computed using the block-improved relaxation method as implemented in the Heidelberg multi-configuration time-dependent Hartree package on a previously published potential energy surface [J. Chem. Phys. 148, 064303 (2018)] generated at the CCSD(T)-F12a/aug-cc-pVTZ-F12 level of theory. Fundamental, combination band, and overtone transition frequencies of the trans isomer were computed up to ∼ 3000 cm-1 with respect to the zero point energy and assignments were determined by visualisation of the reduced densities. Root mean square deviation of computed fundamental transition frequencies with experimentally available gas-phase measurements are 8, 7, and 3 cm-1 for trans-DCOOD, HCOOD, and DCOOH, respectively. The fundamental transition frequencies are provided for the cis isomer of all deuterated forms; experimental measurements of these frequencies for the deuterated cis isotopologues are not yet available and the present work may guide their identification.

show abstract

Section: B Trans-hcoodmentioning

confidence: 99%

Section: B Trans-hcoodmentioning

confidence: 99%

Vibrational states of deuterated trans- and cis-formic acid: DCOOH, HCOOD, and DCOOD

Aerts

Carbonnière

Richter

et al. 2020

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…The literature data [7,8,13,26,27] allows a straightforward assignment of the fundamental bands of trans-HCOOD. The fundamental transitions of the cis form are relatively easy to assign as well (see Ref.…”

Section: Fundamental Transitionsmentioning

confidence: 99%

“…The dCOD + xCH combination band also has positive experimental coupling constants, and two combinations (dCOD + OCOACODdef and mC@O + cCH) demonstrate the positive values of calculated coupling constants. We assume that the Fermi resonance of dCOD and the overtone of the sCOD mode in trans-HCOOD [27] might be at least partly responsible for the peculiarities of the dCOD mode.…”

mentioning

confidence: 99%

Vibrational spectroscopy of trans and cis deuterated formic acid (HCOOD): Anharmonic calculations and experiments in argon and neon matrices

Marushkevich

Khriachtchev

Lundell

et al. 2010

Journal of Molecular Spectroscopy

View full text Add to dashboard Cite

a b s t r a c tThe absorption spectra of trans and cis conformers of deuterated formic acid (HCOOD) isolated in argon and neon matrices are analyzed in the mid-infrared and near-infrared spectral regions (7900-450 cm À1 ).Vibrational excitation by narrow-band IR radiation is used to convert the lower-energy trans conformer to the higher-energy cis form. A large number of overtone and combination bands are identified. The results of anharmonic vibrational calculations (CC-VSCF) for both conformers are reported and compared to the experimental spectra.

show abstract

“…The trans form is the most stable and the predominant one in the gas phase. Gas phase [4][5][6][7][8] and matrix-isolated [9][10][11][12] trans-formic acid and its isotopomers have been the subject of many spectroscopic studies in the mid-infrared region (mid-IR). Near-infrared (near-IR) spectroscopic data for the gaseous trans-HCOOH and its deuterated analogues are also available [13].…”

Section: Introductionmentioning

confidence: 99%

Vibrational spectroscopy of cis- and trans-formic acid in solid argon

Maçôas

Lundell

Pettersson

et al. 2003

Journal of Molecular Spectroscopy

121

102

View full text Add to dashboard Cite

Absorption spectra of cis and trans conformers of formic acid (HCOOH) isolated in solid argon are analyzed in the mid-infrared (4000-400 cm À1 ) and near-infrared (7800-4000 cm À1 ) regions. The HCOOH absorption spectrum reveals matrix-site splitting for the trapped molecule. Narrowband tunable infrared radiation is used to pump a suitable vibrational transition of the trans conformer in order to promote site-selectively the conversion to the cis conformer and separate the spectral features of each site group. Several anharmonic resonances are identified for both conformers. The results of anharmonic vibrational ab initio calculations (CC-VSCF) for the trans and cis conformers of formic acid are reported and compared with the experimental spectra.

show abstract

Rovibrational Constants for the ν6 and 2ν9 Bands of HCOOD by Fourier Transform Infrared Spectroscopy

Cited by 23 publications

References 17 publications

Vibrational states of deuterated trans- and cis-formic acid: DCOOH, HCOOD, and DCOOD

Vibrational states of deuterated trans- and cis-formic acid: DCOOH, HCOOD, and DCOOD

Vibrational spectroscopy of trans and cis deuterated formic acid (HCOOD): Anharmonic calculations and experiments in argon and neon matrices

Vibrational spectroscopy of cis- and trans-formic acid in solid argon

Contact Info

Product

Resources

About