𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical study on the dynamic properties and state-selected rate constants of the reaction CH(4Σ−)+H2→CH2(3B1)+H

✍ Scribed by Ruozhuang Liu; Siyu Ma; Zonghe Li

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
577 KB
Volume
219
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The reaction path of the reaction CH ( 4X_ ) + HI+CH2 ('B I ) + H has been traced by Fukui's theory of intrinsic reaction coordinate using an ab initio MO method with the gradient technique. Furthermore, the dynamical properties along the reaction path and CVT rate constants with correction of tunneling effect and effect of curvature have been investigated by reaction path Hamiltonian theory and variational transition state theory. On this basis, the adiabatic and diabatic vibrational-state-selected rate constants were calculated. The results show that the effects of CVT method are notable, and the rate enhancement is also notable while the Hz stretching mode is vibrationally excited.

📜 SIMILAR VOLUMES

On the formation of C2H8+ in the reactio
On the formation of C2H8+ in the reaction CH4+ + CH4 → CH3 + CH5+: A theoretical study
✍ Z. Havlas; E. Bauwe; R. Zahradník 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 199 KB

On the pownGa1 surface Ior the Me process. eleven slationary points (UHF. 3-21G) have been localed: six minima. three saddle points and two stationary poims of higher order. The most s[able C,H: syskzm has a linear C-H-H-C bond.

Theoretical study on the insertion react
Theoretical study on the insertion reactions of Ti+(2F) with HF, HCl, H2O, H2S, NH3, PH3, CH4, and SiH4
✍ Chaojie Wang; Song Ye 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 229 KB 👁 1 views

The insertion reactions of the titanium atom cation Ti F into HF, HCl, H O, H S, NH , PH , CH , and SiH have been studied by ab initio molecular orbital 2 2 3 3 4 4 theory. All these reactions involve the initial formation of an intermediate complex followed by a hydrogen migration process via a tr

Direct ab initio dynamics study on the r
Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeDn(CH3)4−n (n = 1–4)
✍ Yang Wu; Yi-Hong Ding; Jing-Fa Xiao; Ze-Sheng Li; Xu-Ri Huang; Chia-Chung Sun 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 177 KB 👁 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