Home

About

Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network
FAQHELPSITE MAPCONTACT US


  Advanced Search  

 
Direct Dynamics Trajectory Study of Vibrational Effects: Can Polanyi Rules Be Generalized to a Polyatomic System?
 

Summary: Direct Dynamics Trajectory Study of Vibrational Effects: Can Polanyi Rules
Be Generalized to a Polyatomic System?
Jianbo Liu, Kihyung Song, William L. Hase, and Scott L. Anderson*,
Department of Chemistry, UniVersity of Utah, Salt Lake City, Utah 84112;
Department of Chemistry, Korea National UniVersity of Education, Chongwon, Chungbuk 363791, Korea; and
Department of Chemistry and Biochemistry, Texas Tech UniVersity, Lubbock, Texas 79409
Received March 9, 2004; E-mail: anderson@chem.utah.edu
Polanyi et al.1 developed successful rules to predict the impor-
tance of reactant vibration and collision energy (Ecol) in driving
reactions over barriers for triatomic A + BC systems; i.e., vibration
should be relatively ineffective compared to Ecol for barriers early
along the reaction coordinate, and the reverse is true for systems
with late barriers. Reactions of polyatomic species are complicated,
with many degrees of freedom and multiple reaction pathways,
raising the question of whether some sort of analogous rules are
possible.
We recently reported an experimental study of a hydrogen
abstraction (HA) reaction:2 H2CO+ + CD4 f H2COD+ + CD3.
The reaction is exoergic by 0.18 eV with no activation barriers in
excess of reactant energy. Nonetheless, the reaction efficiency is

  

Source: Anderson, Scott L. - Department of Chemistry, University of Utah

 

Collections: Energy Storage, Conversion and Utilization; Materials Science; Chemistry