dc.creator Lee, Hee-Seung en_US dc.creator Herbert, John M. en_US dc.creator McCoy, Anne B. en_US dc.date.accessioned 2006-06-15T19:14:15Z dc.date.available 2006-06-15T19:14:15Z dc.date.issued 1999 en_US dc.identifier 1999-MG-04 en_US dc.identifier.uri http://hdl.handle.net/1811/19255 dc.description $^{a}$ H.-S. Lee, J.M. Herbert and A.B. McCoy, J.Chem.Phys, 110, in press $^{b}$ C.C. Carter, T.A. Miller, H,-S. Lee, A.B. McCoy and E.F. Hayes, J. Chem.Phys.110, 5065 $^{c}$ A.R. Cooper and J.M. Hutson, J.Chem.Phys. 98, 5337 $^{d}$ C.C. Carter and T.A. Miller (unpublished) en_US dc.description Author Institution: Department of Chemistry, The Ohio State University en_US dc.description.abstract Two adiabatic extensions of the diffusion Monte Carlo approach$(ADMC)^{a}$ are presented. In the first, an adiabatic form of the finite field method is developed for the systematic evaluation of expectation values. In addition, an adiabatic flexible node method for calculating excited state energy is described. The above methods are tested by applying to $NeSH^{b}$ and $Ar_{2}HCl^{c}$ complexes where comparisions to results of variational calculation can be made. Our results show that the agreement between ADMC and variational calculation is better than 1\% relative error. Application of ADMC to the structure and spectroscopy of $Ne_{2}SH/D$ van der Waals complexes will also be discussed. The spectra of these systems have been recorded $recently,^{d}$ but not fully assigned. As such, this work will provide valuable insights into the interpretation of complicated spectra of these very floppy systems. en_US dc.format.extent 111910 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title ADIABATIC DIFFUSION MONTE CARLO STUDIES FOR THE $Ne_{2}SH/D (^{2}\Sigma^{+}, v = 0)$ VAN DER WAALS COMPLEXES en_US dc.type article en_US
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