Ab initio direct dynamics trajectory study of the Cl- + CH3Cl S(N)2 reaction at high reagent translational energy

Journal of the American Chemical Society

Volumn 121, Issue 30, 1999, Pages 7124-7129

  Li, Guosheng ^a   Hase, William L ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORIDE; METHYL CHLORIDE;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL REACTION; CHEMICAL STRUCTURE; DYNAMICS; THEORY;

EID: 0033523229     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja990607j     Document Type: Article

References (52)

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44. 3Cl rotational energy is zero.
45. 3Cl vibrational modes.
46. The probability of an initial Cl-C-Cl angle θ is proportional to sin θ and none of the 200 initial conditions for each b had a value for θ in the range of 170-180°.
47. Twenty trajectories were run with b = 0 and random values of θ between 0 and 90°. No reaction by either backside or frontside attack was found.
48. max = 2.7 Å. Mann, D. J.; Hase, W. L. Unpublished results.
49. 3 rocking excitation (see Table 1).
50. f, and J angular momenta are 67 (28-121), 57 (20-107), and 63 (52-74), respectively.
51. Levine, I. N. Quantum Chemistry, 3rd ed.; Allyn and Bacon: Boston, 1983; p 380.
52. 3Cl is 97.8 kcal/mol: Lide, D. R. CRC Handbook of Chemistry and Physics, 79th ed.; CRC Press: New York, 1998. HF/3-21+G* and MP2/6-31G* give 88.4 and 111.2 kcal/mol for this energy difference, respectively.