Abstract
The infrared spectrum of the AsD3 molecule has been measured in the region of the stretching fundamental bands on a Fourier transform spectrometer with a resolution of 0.0027 cm-1 and analyzed for the first time. More than 3300 normally allowed and in addition more than 900 forbidden, but perturbation-allowed transitions with Jmax upper=28 have been assigned to the bands ν1 and ν3. An effective Hamiltonian was used which takes into account the resonance interactions between the states (1000) and (0010). A set of 50 (26 diagonal and 24 resonance) refined spectroscopic parameters was obtained from the fit which reproduces the 1229 initial 'experimental' upper state ro-vibrational energies with an rms deviation of 0.00024 cm-1. The transition moment ratio |μ1:μ3| was determined to be 1.2±0.05, and the intensity perturbation μ1 ξ13 y μ3 found to be negative. The equilibrium values of the bond length rAs-D e=1.51130(11) A and interbond angle αD-As-D e=92.0775(40)̊ were determined from the values of the rotational parameters of the ground state and the four fundamental bands.
| Original language | English |
|---|---|
| Pages (from-to) | 115-123 |
| Number of pages | 9 |
| Journal | Journal of Molecular Structure |
| Volume | 780-781 |
| Issue number | SPEC. ISS. |
| DOIs | |
| Publication status | Published - 3 Jan 2006 |
Fingerprint
Keywords
- AsD3 molecule
- Equilibrium structure
- Spectroscopic parameters
- Stretching fundamentals
- Vibration-rotation spectra
ASJC Scopus subject areas
- Structural Biology
- Organic Chemistry
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
- Materials Science (miscellaneous)
Cite this
High-resolution infrared study of the ν1 and ν3 bands, and the equilibrium structure of AsD3 . / Ulenikov, O. N.; Bekhtereva, E. S.; Yuhnik, Yu B.; Bürger, H.
In: Journal of Molecular Structure, Vol. 780-781, No. SPEC. ISS., 03.01.2006, p. 115-123.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - High-resolution infrared study of the ν1 and ν3 bands, and the equilibrium structure of AsD3
AU - Ulenikov, O. N.
AU - Bekhtereva, E. S.
AU - Yuhnik, Yu B.
AU - Bürger, H.
PY - 2006/1/3
Y1 - 2006/1/3
N2 - The infrared spectrum of the AsD3 molecule has been measured in the region of the stretching fundamental bands on a Fourier transform spectrometer with a resolution of 0.0027 cm-1 and analyzed for the first time. More than 3300 normally allowed and in addition more than 900 forbidden, but perturbation-allowed transitions with Jmax upper=28 have been assigned to the bands ν1 and ν3. An effective Hamiltonian was used which takes into account the resonance interactions between the states (1000) and (0010). A set of 50 (26 diagonal and 24 resonance) refined spectroscopic parameters was obtained from the fit which reproduces the 1229 initial 'experimental' upper state ro-vibrational energies with an rms deviation of 0.00024 cm-1. The transition moment ratio |μ1:μ3| was determined to be 1.2±0.05, and the intensity perturbation μ1 ξ13 y μ3 found to be negative. The equilibrium values of the bond length rAs-D e=1.51130(11) A and interbond angle αD-As-D e=92.0775(40)̊ were determined from the values of the rotational parameters of the ground state and the four fundamental bands.
AB - The infrared spectrum of the AsD3 molecule has been measured in the region of the stretching fundamental bands on a Fourier transform spectrometer with a resolution of 0.0027 cm-1 and analyzed for the first time. More than 3300 normally allowed and in addition more than 900 forbidden, but perturbation-allowed transitions with Jmax upper=28 have been assigned to the bands ν1 and ν3. An effective Hamiltonian was used which takes into account the resonance interactions between the states (1000) and (0010). A set of 50 (26 diagonal and 24 resonance) refined spectroscopic parameters was obtained from the fit which reproduces the 1229 initial 'experimental' upper state ro-vibrational energies with an rms deviation of 0.00024 cm-1. The transition moment ratio |μ1:μ3| was determined to be 1.2±0.05, and the intensity perturbation μ1 ξ13 y μ3 found to be negative. The equilibrium values of the bond length rAs-D e=1.51130(11) A and interbond angle αD-As-D e=92.0775(40)̊ were determined from the values of the rotational parameters of the ground state and the four fundamental bands.
KW - AsD3 molecule
KW - Equilibrium structure
KW - Spectroscopic parameters
KW - Stretching fundamentals
KW - Vibration-rotation spectra
UR - http://www.scopus.com/inward/record.url?scp=29544447305&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=29544447305&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2005.05.054
DO - 10.1016/j.molstruc.2005.05.054
M3 - Article
AN - SCOPUS:29544447305
VL - 780-781
SP - 115
EP - 123
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
IS - SPEC. ISS.
ER -