## Abstract The potential energy surface for the reaction of the groundβstate carbon atom [C(^3^P~j~)] with the propargyl radical [HCCCH~2~(X^2^B~1~)] is investigated using the G2M(RCC,MP2) method. Numerous local minima and transition states for various isomerization and dissociation pathways of do
β¦ LIBER β¦
Reaction dynamics of chlorine atom with methane: Dual-level ab initio analytic potential energy surface and isotope effects
β Scribed by Yu, Hua-Gen; Nyman, Gunnar
- Book ID
- 120309737
- Publisher
- American Institute of Physics
- Year
- 1999
- Tongue
- English
- Weight
- 477 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.480039
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio study of C4H3 potential energy
β
Trung Ngoc Le; Alexander M. Mebel; Ralf I. Kaiser
π
Article
π
2001
π
John Wiley and Sons
π
English
β 579 KB
DFT and ab Initio Dual-Level Direct Dyna
β
Wang, Li; Liu, Jing-yao; Li, Ze-sheng; Sun, Chia-chung
π
Article
π
2005
π
American Chemical Society
π
English
β 248 KB
Direct ab initio dynamics study on the r
β
Yang Wu; Yi-Hong Ding; Jing-Fa Xiao; Ze-Sheng Li; Xu-Ri Huang; Chia-Chung Sun
π
Article
π
2002
π
John Wiley and Sons
π
English
β 177 KB
π 2 views
Direct ab initio dynamic calculations are performed on the reactions of atomic hydrogen with GeD(n)(CH(3))(4-n) (n = 1-4) over the temperature range 200-2000 K at the PMP4SDTQ/6-311 +G(3df,2p)//MP2/6-31 +G(d) (for n = 2-4) and G2//MP2/6-31 +G(d) (for n = 1) levels. The corresponding k(H)/k(D) ratios
The He + H[sub 2][sup +] β HeH+ + H reac
β
De Fazio, Dario; de Castro-Vitores, Miguel; Aguado, Alfredo; Aquilanti, Vincenzo
π
Article
π
2012
π
American Institute of Physics
π
English
β 845 KB