High resolution infrared study of D2CO in the region of 1780–2400cm−1: assignment and preliminary analysis

Lohilahti, Jarmo; Ulenikov, O.N.; Bekhtereva, E.S.; Аланко, С.; Anttila, R.

doi:10.1016/j.molstruc.2005.05.055

Cited by 8 publications

(11 citation statements)

References 18 publications

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“…The weak bands 2ν 4 , 1867.8 cm -1 , ν 4 + ν 6 , 1930.0 cm -1 , and 2ν 6 , 1974.3 cm -1 , can also be recognized very clearly in spite of their weakness". These band centers are close (within 0.1 cm -1 ) to reported experimental vibrational levels of ref [88], except for the experimental vibrational level 2ν 4 , which was shifted by 2 cm -1 with respect to the band center cited above. Note, that the center of the 2ν 4 band reported in ref [88] (1867.8 cm -1 ) is very close to our calculated vibrational level of 2ν 4 (1867.6 cm -1 ).…”

Section: Deuterated D2co Isotopologuesupporting

confidence: 85%

“…The calculation (CalcD 2 CO 1) corresponds to our best ab initio PES(ACV5Z+4Corr) and (CalcD 2 CO 2) corresponds to the empirically optimized PES fitted to twenty vibrational levels of the main formaldehyde isotopologue as described in the previous section. Experimental levels were taken from refs [82] (the first 3 levels), [87] (ν2), and [88] (the remaining 8 levels). Note that ref [88] reports both the vibrational levels obtained from experimental transitions from the ground state to the upper level J=0 (see Table 3 in ref [88]), as well as the spectroscopic parameter of the band center derived with the least squares technique.…”

Section: Deuterated D2co Isotopologuementioning

confidence: 99%

“…Experimental levels were taken from refs [82] (the first 3 levels), [87] (ν2), and [88] (the remaining 8 levels). Note that ref [88] reports both the vibrational levels obtained from experimental transitions from the ground state to the upper level J=0 (see Table 3 in ref [88]), as well as the spectroscopic parameter of the band center derived with the least squares technique.…”

Section: Deuterated D2co Isotopologuementioning

confidence: 99%

“…Since a considerable number of transitions in the 2ν 4 band have been assigned and accurate combination differences have been derived in ref [88], an outlier in the 2ν 4 band center printed in Table 3 of ref [88] could likely be interpreted as a misprint. On the other hand, the authors of ref [88] have stated (the second sentence of the fourth paragraph): "One can clearly see the three strong fundamental bands ν 2 , ν 1 , and ν 5 with the centers located near 1701.6 cm -1 , 2060.9 cm -1 , and 2162.9 cm-1, respectively. The weak bands 2ν 4 , 1867.8 cm -1 , ν 4 + ν 6 , 1930.0 cm -1 , and 2ν 6 , 1974.3 cm -1 , can also be recognized very clearly in spite of their weakness".…”

Section: Deuterated D2co Isotopologuementioning

confidence: 99%

See 3 more Smart Citations

Vibrational levels of formaldehyde: Calculations from new high precision potential energy surfaces and comparison with experimental band origins

Nikitin

Protasevich

Rodina

et al. 2021

Journal of Quantitative Spectroscopy and Radiative Transfer

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Section: Deuterated D2co Isotopologuesupporting

confidence: 85%

Section: Deuterated D2co Isotopologuementioning

confidence: 99%

Section: Deuterated D2co Isotopologuementioning

confidence: 99%

Section: Deuterated D2co Isotopologuementioning

confidence: 99%

See 2 more Smart Citations

Vibrational levels of formaldehyde: Calculations from new high precision potential energy surfaces and comparison with experimental band origins

Nikitin

Protasevich

Rodina

et al. 2021

Journal of Quantitative Spectroscopy and Radiative Transfer

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“…In particular, 3 experimental band centers taken from [18] were used for the HDCO formaldehyde molecule; 11 band centers taken from [19,20,21] were used for the D 2 CO molecule; and 240 band centers taken from [22] were used for the H 2 CO molecule.…”

mentioning

confidence: 99%

On the determination of the potential functions of H2Co, PH3, and CH4 molecules based on experimental data

Bekhtereva

2008

Russ Phys J

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539.194 In the present work, a method of determining multidimensional potential surfaces of polyatomic molecules is suggested. The method is based on the use of high-accuracy data on the vibrational-rotational band centers and results of vibrational-rotational theory. Results of application of the method to the CH 4 , PH 3 , AsH 3 , and H 2 CO molecules are presented.Determination of the intramolecular potential function (IMPF) of a molecule is one of the basic problems in physics, since the knowledge of the potential function (the potential surface) of this or that electronic state allows both the vibrational-rotational energy spectrum and the corresponding functions of states to be determined by means of direct quantum-mechanical calculations. In turn, the knowledge of energies and functions of states is required to solve a huge number of purely academic and applied problems of physics and chemistry, astrophysics, laser technology, etc. As a consequence, over many tens of years much attention has been given to the problem of determining the intramolecular potential surfaces of molecules. Moreover, up to the 80s of the twentieth century, the semiempirical method based on the use of quantitative data on vibrational-rotational (α β λ ) and anharmonic parameters (x λμ ) was the main method of solving this problem [1]. In the last few years, in connection with considerably increased possibilities of the computer facilities, two other approaches to the determination of the IMPF of molecules have been put forward: ab initio [2-4] and variational methods [5][6][7][8]. Allowing in principle to solve the problem for any arbitrary polyatomic molecules, both approaches have a number of serious disadvantages in practical application, connected first of all with the possibilities of the computer facilities. In particular, at present ab initio calculations even for molecules with a small number of electrons yield the results whose accuracy is by many orders of magnitude lower than the accuracy of a modern experiment in the IR and visible ranges of the spectrum. As to the variational methods, they, allowing one to perform calculations with high accuracy, by virtue of their specificity are applicable only to molecules with small (three or four) number of atoms. Already for five-atomic molecules, difficulties arise in the problem solution (see, for example, [8-10]), connected primarily with the need for the introduction of special coordinate transformations for the Hamiltonian of a concrete molecule and, which is much more important, with matrices of huge dimensions (up to 10 6 × 10 7 ). In connection with the aforesaid, extremely important and actual problem is the development of alternative approaches which would ideally allow one to determine the IMPF for any arbitrary molecule with the number of atoms greater than 4-5.Such method which, possessing the advantages of the above-mentioned approaches, is free from the majority of their disadvantages, has been developed in the Laboratory of Molecular Spectroscopy of Tomsk Stat...

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The high resolution FTIR spectrum of the ν2 band of formaldehyde isotopomer H213CO

Tan

Lebron

2011

Journal of Molecular Spectroscopy

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High resolution infrared study of D2CO in the region of 1780–2400cm−1: assignment and preliminary analysis

Cited by 8 publications

References 18 publications

Vibrational levels of formaldehyde: Calculations from new high precision potential energy surfaces and comparison with experimental band origins

Vibrational levels of formaldehyde: Calculations from new high precision potential energy surfaces and comparison with experimental band origins

On the determination of the potential functions of H2Co, PH3, and CH4 molecules based on experimental data

The high resolution FTIR spectrum of the ν2 band of formaldehyde isotopomer H213CO

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