Study on high-temperature spectra of asymptotic asymmetric-top radical SiO2

Abstract

Total internal partition sums are calculated in the product approximation at temperatures up to 6000 K for the asymptotic asymmetric-top SiO2 molecule. The rotational partition function and the vibrational partition function are calculated with the rigid-top model and in the harmonic oscillator approximation, respectively. Our values of the total internal partition sums are consistent with the calculated value in the Gaussian program within −0.137% at 296 K. Using the calculated partition functions and the rotationless transition dipole moment squared as a constant, we calculate the line intensities of 001–000 band of SiO2 at normal, medium and high temperatures. Simulated spectra of the 001–000 band of the asymptotic asymmetric-top SiO2 molecule at 2000, 5000 and 6000 K are also obtained.