TY - JOUR
T1 - Theoretical studies of the energetics and dynamics of chemical reactions
AU - Dunning, Thom H.
AU - Harding, Lawrence B.
AU - Wagner, Albert F.
AU - Schatz, George C.
AU - Bowman, Joel M.
PY - 1988
Y1 - 1988
N2 - Computational studies of basic chemical processes not only provide numbers for comparison with experiment or for use in modeling complex chemical phenomena such as combustion, but also provide insight into the fundamental factors that govern molecular structure and change which cannot be obtained from experiment alone. We summarize the results of three case studies, on HCO, OH + H 2, and O + C2H2, which illustrate the range of problems that can be addressed by using modern theoretical techniques. In all cases, the potential energy surfaces were characterized by using ab initio electronic structure methods. Collisions between molecules leading to reaction or energy transfer were described with quantum dynamical methods (HCO), classical trajectory techniques (HCO and OH + H2), and statistical methods (HCO, OH + H2, and O + C2H2). We can anticipate dramatic increases in the scope of this work as new generations of computers are introduced and as new chemistry software is developed to exploit these computers.
AB - Computational studies of basic chemical processes not only provide numbers for comparison with experiment or for use in modeling complex chemical phenomena such as combustion, but also provide insight into the fundamental factors that govern molecular structure and change which cannot be obtained from experiment alone. We summarize the results of three case studies, on HCO, OH + H 2, and O + C2H2, which illustrate the range of problems that can be addressed by using modern theoretical techniques. In all cases, the potential energy surfaces were characterized by using ab initio electronic structure methods. Collisions between molecules leading to reaction or energy transfer were described with quantum dynamical methods (HCO), classical trajectory techniques (HCO and OH + H2), and statistical methods (HCO, OH + H2, and O + C2H2). We can anticipate dramatic increases in the scope of this work as new generations of computers are introduced and as new chemistry software is developed to exploit these computers.
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U2 - 10.1126/science.240.4851.453
DO - 10.1126/science.240.4851.453
M3 - Article
C2 - 17784067
AN - SCOPUS:0000872554
SN - 0036-8075
VL - 240
SP - 453
EP - 459
JO - Science
JF - Science
IS - 4851
ER -