dc.contributor.author | Tscherbul, Timur V. | |
dc.contributor.author | Dalgarno, Alexander | |
dc.date.accessioned | 2011-09-26T14:20:34Z | |
dc.date.issued | 2010 | |
dc.identifier.citation | Tscherbul, Timur V. and Alexander Dalgarno. 2010. Quantum theory of molecular collisions in a magnetic field: Efficient calculations based on the total angular momentum representation. Journal of Chemical Physics 133(18): 184104. | en_US |
dc.identifier.issn | 0021-9606 | en_US |
dc.identifier.uri | http://nrs.harvard.edu/urn-3:HUL.InstRepos:5141368 | |
dc.description.abstract | An efficient method is presented for rigorous quantum calculations of atom-molecule and molecule-molecule collisions in a magnetic field. The method is based on the expansion of the wavefunction of the collision complex in basis functions with well-defined total angular momentum in the body-fixed coordinate frame. We outline the general theory of the method for collisions of diatomic molecules in the \(^{2}\Sigma\) and \(^{3}\Sigma\) electronic states with structureless atoms and with unlike \(^{2}\Sigma\) and \(^{3}\Sigma\) molecules. The cross sections for elastic scattering and Zeeman relaxation in low-temperature collisions of CaH(\(^{2}\Sigma^{+}\)) and NH(\(^{3}\Sigma^{-}\)) molecules with \(^{3}\)He atoms converge quickly with respect to the number of total angular momentum states included in the basis set, leading to a dramatic >10-fold enhancement in computational efficiency compared to the previously used methods [A. Volpi and J. L. Bohn, Phys. Rev. A 65, 052712 (2002); R. V. Krems and A. Dalgarno, J. Chem. Phys. 120, 2296 (2004)]. Our approach is thus well suited for theoretical studies of strongly anisotropic molecular collisions in the presence of external electromagnetic fields. | en_US |
dc.description.sponsorship | Astronomy | en_US |
dc.language.iso | en_US | en_US |
dc.publisher | American Institute of Physics | en_US |
dc.relation.isversionof | doi:10.1063/1.3503500 | en_US |
dash.license | OAP | |
dc.subject | angular momentum | en_US |
dc.subject | atom-molecule collisions | en_US |
dc.subject | calcium compounds | en_US |
dc.subject | helium | en_US |
dc.subject | molecule-molecule collisions | en_US |
dc.subject | nitrogen compounds | en_US |
dc.subject | quantum theory | en_US |
dc.subject | Zeeman effect | en_US |
dc.title | Quantum Theory of Molecular Collisions in a Magnetic Field: Efficient Calculations Based on the Total Angular Momentum Representation | en_US |
dc.type | Journal Article | en_US |
dc.description.version | Version of Record | en_US |
dc.relation.journal | Journal of Chemical Physics | en_US |
dash.depositing.author | Dalgarno, Alexander | |
dc.date.available | 2011-09-26T14:20:34Z | |
dc.identifier.doi | 10.1063/1.3503500 | * |
dash.contributor.affiliated | Dalgarno, Alexander | |