期刊
JOURNAL OF CHEMICAL PHYSICS
卷 133, 期 17, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3495952
关键词
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资金
- Air Force Office of Scientific Research [FA9550-09-1-0604]
- U.S. Department of Energy at Los Alamos National Laboratory
- U.S. Department of Energy [DE-AC52-06NA25396]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
We have carried out the first calculations of the infrared absorption spectrum of cyclic-N-3. Accurate vibrational energies and wave functions computed with incorporation of the geometric phase effect (via gauge theory) and using an ab initio potential energy surface were employed in this work. A sophisticated fully dimensional dipole moment function was constructed using accurate ab initio calculations and a three-dimensional-spline interpolation. Transformation of the dipole moment vector function from the reference frame associated with instantaneous principal axes of inertia to the laboratory-fixed reference frame was carried out using hyperspherical coordinates. We found that the permanent dipole moment of cyclic-N-3 in the ground vibrational state is relatively small (170 mD). The excited vibrational states show permanent dipole moments in the 10-25 mD range. The most intense part of the infrared absorption spectrum is observed in the deep infrared part of spectrum, 75-275 cm(-1), where five lines exhibit absolute absorption intensities in the range between 0.5 and 1.2 km/mol. These transitions correspond to excitation of the pseudorotational progression of states. Several unique spectroscopic features discussed in the paper should help to identify cyclic-N-3 in the laboratory. (C) 2010 American Institute of Physics. [doi:10.1063/1.3495952]
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