Rovibrational spectrum and potential energy surface of the N2-N2O van der Waals complex |
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Authors: | Rui Zheng |
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Institution: | College of Physical Science and Technology, HuaZhong Normal University, 152 Luoyu Road, Wuhan 430079, China |
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Abstract: | The rovibrational spectrum of the N2-N2O van der Waals complex has been recorded in the N2O ν1 region (∼1285 cm−1) using a tunable diode laser spectrometer to probe a pulsed supersonic slit jet. The observed transitions together with the data observed previously in the N2O ν3 region are analyzed using a Watson S-reduced asymmetric rotor Hamiltonian. The rotational and centrifugal distortion constants for the ground and excited vibrational states are accurately determined. The band-origin of the spectrum is determined to be 1285.73964(14) cm−1. A restricted two-dimensional intermolecular potential energy surface for a planar structure of N2-N2O has been calculated at the CCSD(T) level of theory with the aug-cc-pVDZ basis sets and a set of mid-bond functions. With the intermolecular distance fixed at the ground state value R = 3.6926 Å, the potential has a global minimum with a well depth of 326.64 cm−1 at θN2 = 11.0° and θN2O = 84.3° and has a saddle point with a barrier height of 204.61 cm−1 at θN2 = 97.4° and θN2O = 92.2°, where θN2(θN2O) is the enclosed angle between the N-N axis (N-N-O axis) and the intermolecular axis. |
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Keywords: | Rovibrational spectrum van der Waals complex N2-N2O |
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