Ab Initio Chemical Kinetics for H + NCN: Prediction of NCN Heat of Formation and Reaction Product Branching via Doublet and Quartet Surfaces

2013 ◽  
Vol 117 (28) ◽  
pp. 5775-5784 ◽  
Author(s):  
Wen-Shuang Teng ◽  
Lyudmila V. Moskaleva ◽  
Hui-Lung Chen ◽  
M. C. Lin
Keyword(s):  
Ab Initio ◽  
Chemical Kinetics ◽  
Heat Of Formation ◽  
Product Branching

Ab Initio Chemical Kinetics for SiH3Reactions with SixH2x+2(x= 1−4)

2010 ◽  
Vol 114 (51) ◽  
pp. 13353-13361 ◽  
Author(s):  
P. Raghunath ◽  
M. C. Lin
Keyword(s):  
Ab Initio ◽  
Chemical Kinetics

Ab initio chemical kinetics of the CH2OO + C2F4 reaction

2018 ◽  
Vol 706 ◽  
pp. 280-284 ◽  
Author(s):  
Tam V.-T. Mai ◽  
Minh v. Duong ◽  
Hieu T. Nguyen ◽  
Kuang C. Lin ◽  
Lam K. Huynh
Keyword(s):  
Ab Initio ◽  
Chemical Kinetics ◽  
Kinetics Of

scholarly journals Ab Initio Chemical Kinetics for the HCCO + H Reaction

2016 ◽  
Vol 188 (7) ◽  
pp. 1095-1114 ◽  
Author(s):  
Pham-Cam Nam ◽  
P. Raghunath ◽  
Lam K. Huynh ◽  
Shucheng Xu ◽  
M. C. Lin
Keyword(s):  
Ab Initio ◽  
Chemical Kinetics

The Heat of Formation of Formaldimine

1992 ◽  
Vol 45 (1) ◽  
pp. 285 ◽  
Author(s):  
BJ Smith ◽  
JA Pople ◽  
LA Curtiss ◽  
L Radom
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Heat Of Formation ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Ab initio molecular orbital theory at the G 2 level has been used to predict new values for the heat of formation of formaldimine (CH2=NH): ?Hfº0 = 94 ±10 kJ mol-1 and ?Hfº298 = 86 ±10 kJ mol-1.

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