Variational transition state theory

Technical Report · Mon Jan 01 04:00:00 EST 1990

DOI:https://doi.org/10.2172/6453957· OSTI ID:6453957

Truhlar, D G

In recent years our research group has made a systematic effort to study the validity of transition state theory (TST). We have found that the conventional theory is sometimes remarkably accurate, but in many other cases it leads to large errors. Fortunately we have found that a much more reliable theory that has many of the advantages of conventional TST can also be formulated, and it can be applied to practical problems with an effort that is much closer to that required for conventional transition state theory than to that required for quantal dynamics calculations. The two most important features in the improved approach to transition state theory state theory are the variational determination of the transition state and the incorporation of tunneling contributions by multidimensional semiclassical approximations. 13 refs.

• Research Organization: Minnesota Univ., Minneapolis, MN (USA). Dept. of Chemistry
• Sponsoring Organization: DOE/ER
• DOE Contract Number: FG02-86ER13579
• OSTI ID: 6453957
• Report Number(s): DOE/ER/13579-22; ON: DE91001253
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CHEMICAL REACTION KINETICS
COMPUTER CODES
KINETICS
P CODES
REACTION KINETICS
TUNNEL EFFECT
VARIATIONAL METHODS