dc.contributor.author | Thompson, Ward H. | |
dc.date.accessioned | 2014-12-18T16:43:42Z | |
dc.date.available | 2014-12-18T16:43:42Z | |
dc.date.issued | 1999-01-01 | |
dc.identifier.citation | Thompson, Ward H. (1999). "Quantum mechanical transition state theory and tunneling corrections." The Journal of Chemical Physics, 110(9):4221-4228. http://dx.doi.org/10.1063/1.478304 | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/1808/16177 | |
dc.description | This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/110/9/10.1063/1.478304 | |
dc.description.abstract | An efficient implementation of the quantum mechanical transition state theory recently proposed by Hansen and Andersen [J. Chem. Phys. 101, 6032 (1994); J. Phys. Chem. 100, 1137 (1996)] is presented. Their method approximates the flux–flux autocorrelation function by using short-time information to fit an assumed functional form (with physically correct properties). The approach described here exploits the low rank of the half-Boltzmannized flux operator, thereby facilitating application to reactions involving many degrees of freedom. In addition, we show how the quantum transition state theory can be used to obtain tunneling corrections within the framework of more traditional transition state theory approaches, i.e., those making an assumption of separability. Directions for possible improvements of the theory are discussed. | |
dc.publisher | American Institute of Physics | |
dc.title | Quantum mechanical transition state theory and tunneling corrections | |
dc.type | Article | |
kusw.kuauthor | Thompson, Ward H. | |
kusw.kudepartment | Chemistry | |
dc.identifier.doi | 10.1063/1.478304 | |
kusw.oaversion | Scholarly/refereed, publisher version | |
kusw.oapolicy | This item does not meet KU Open Access policy criteria. | |
dc.rights.accessrights | openAccess | |