Ab initio MO/statistical theory prediction of the OH + HONO reaction rate: evidence for the negative temperature dependence

PhysChemComm ◽  
2000 ◽  
Vol 3 (13) ◽  
pp. 71 ◽  
Author(s):  
W. S. Xia ◽  
M. C. Lin
1999 ◽  
Vol 1 (17) ◽  
pp. 3967-3972 ◽  
Author(s):  
L. V. Moskaleva ◽  
L. K. Madden ◽  
M. C. Lin

1983 ◽  
Vol 48 (7) ◽  
pp. 1842-1853 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan

Conformation of nicotinamide (I), 3-carbamoylpyridinium (IIa), 1-methyl-3-carbamoylpyridinium (IIb), and 1-methyl-1,4-dihydronicotinamide (IIIa) has been studied in the rigid rotor approximation on the basis of non-empirical STO-3G wave functions. The rotation barriers decrease in the order: IIIa > I ~ IIb > IIa. When confronted with semiempirical calculations, the conformation curves of molecular energy show a better qualitative similarity to the EHT than to NDDO and particularly to CNDO/2 curves. Relation of the calculated characteristics to experimental findings is discussed.


1992 ◽  
Vol 47 (12) ◽  
pp. 1255-1256
Author(s):  
Hiroyuki Ishida ◽  
Yoshihiro Kubozono ◽  
Setsuo Kashino ◽  
Ryuichi Ikeda

Semiempirical and ab initio MO calculations were performed to estimate the structural parameters of tert-butylammonium ion and its potential energies for the internal rotation of the CH3 and NH3+ groups. The barrier height for the rotation of NH3+ was found to be lower than for that of CH3 , corresponding to the C - N bond being longer than the C - C bond.


RSC Advances ◽  
2019 ◽  
Vol 9 (69) ◽  
pp. 40437-40444
Author(s):  
Zhenli Yang ◽  
Xiaoxiao Lin ◽  
Jiacheng Zhou ◽  
Mingfeng Hu ◽  
Yanbo Gai ◽  
...  

The negative temperature dependence for the HO2 + n-C3H7O2 reaction in lower temperature regime.


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