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Direct dynamics study of energy transfer and collision-induced dissociation: Effects of impact energy, geometry, and reactant vibrational mode
 

Summary: Direct dynamics study of energy transfer and collision-induced dissociation:
Effects of impact energy, geometry, and reactant vibrational mode
in H2COż
­Ne collisions
Jianbo Liu
Department of Chemistry, University of Utah, Salt Lake City, Utah 84112
Kihyung Song
Department of Chemistry, Korea National University of Education, Chongwon, Chungbuk 363-791, Korea
William L. Hase
Department of Chemistry, Wayne State University, Detroit, Michigan 48402
Scott L. Andersona)
Department of Chemistry, University of Utah, Salt Lake City, Utah 84112
Received 2 December 2002; accepted 12 May 2003
Quasiclassical, direct dynamics trajectories, calculated at the B3LYP/6-31G** level of the theory,
have been used to study the energy transfer dynamics and collision-induced dissociation CID of
formaldehyde cation in collisions with Ne. Effects of varying collision energy were probed for
ground state H2CO , and H2CO with excitation in three different vibrational modes: 6 in-plane
CH2 rock , 4 out-of-plane bend , and 5 asym. CH stretch . The trajectories are in excellent
agreement with an earlier detailed experimental study of state-selected H2CO CID. Energy
disposal branching between product recoil, vibrational energy, and rotational excitation is found to

  

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

 

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