期刊
CHEMICAL PHYSICS LETTERS
卷 806, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2022.140031
关键词
Potential energy curves; RKR potential; Frank-Condon factors; Quenching rate coefficient; High vibrational level
资金
- National Natural Sci- ence Foundation of China [11774248]
In this study, the MRCI approach was used to investigate the potential energy curves (PECs) of NO and N-2. The PECs obtained were in good agreement with the RKR potential, which allowed for the accurate calculation of Frank-Condon factors. Using the Rosen-Zener approximation and Frank-Condon factors, the quenching rate coefficients of various collision reactions involving NO(X-2 Pi,v*=0-3) and NO(A(2)sigma(+),v = 0-20), N2(A(3)sigma(+)(u),v = 0-23), and N-2(B-3 Pi(g),v = 0-28) were calculated. The results showed that higher vibrational excitation (v*) promotes the occurrence of quenching. Additionally, the rate coefficients of NO(X-2 Pi,v*) and N-2(X-1 sigma(+)(g),v*) colliding with NO(A(2)sigma(+),v = 0-20) at high temperature were also calculated, providing more accurate numerical basis for aircraft entering the atmosphere at high temperatures.
MRCI approach was used to investigate the PECs for NO and N-2. These PECs are in good agreement with the RKR potential, and by using RKR potential we obtain accurate Frank-Condon factors. Based on Rosen-Zener approximation and Frank-Condon factors, we calculate the quenching rate coefficients of NO(X-2 Pi,v*=0-3) colliding by NO(A(2)sigma(+),v = 0-20), N2(A(3)sigma(+)(u),v = 0-23) and N-2(B-3 Pi(g),v = 0-28). The higher vibrational excitation v* is more conducive to the occurrence of quenching. Moreover, rate coefficients of NO(X-2 Pi,v*) and N-2(X-1 sigma(+)(g),v*) colliding by NO(A(2)sigma(+),v = 0-20) are calculated at high temperature. Our results provide more accurate numerical basis for the entry of aircraft into the atmosphere at high temperature.
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