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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Gordon, Mark S. Fedorov, Dmitry A. Keipert, Kristopher Varganov, Sergey A. Pruitt, Spencer R. |
| Description | Author Affiliation: Fedorov DA ( Department of Chemistry, University of Nevada, Reno , 1664 North Virginia Street, Reno, Nevada 89557-0216, United States.); Pruitt SR ( Argonne Leadership Computing Facility, Argonne National Laboratory , 9700 South Cass Avenue, Lemont, Illinois 60439, United States.); Keipert K ( Ames Laboratory, Department of Chemistry, Iowa State University , Ames, Iowa 50010, United States.); Gordon MS ( Ames Laboratory, Department of Chemistry, Iowa State University , Ames, Iowa 50010, United States.); Varganov SA ( Department of Chemistry, University of Nevada, Reno , 1664 North Virginia Street, Reno, Nevada 89557-0216, United States.) |
| Abstract | Dynamics at intersystem crossings are fundamental to many processes in chemistry, physics, and biology. The ab initio multiple spawning (AIMS) method was originally developed to describe internal conversion dynamics at conical intersections where derivative coupling is responsible for nonadiabatic transitions between electronic states with the same spin multiplicity. Here, the applicability of the AIMS method is extended to intersystem crossing dynamics in which transitions between electronic states with different spin multiplicities are mediated by relativistic spin-orbit coupling. In the direct AIMS dynamics, the nuclear wave function is expanded in the basis of frozen multidimensional Gaussians propagating on the coupled electronic potential energy surfaces calculated on the fly. The AIMS method for intersystem crossing is used to describe the nonadiabatic transitions between the (3)B1 and (1)A1 states of GeH2. The potential energies and gradients were obtained at the CASSCF(6,6)/6-31G(d) level of theory. The spin-orbit coupling matrix elements were calculated with the configuration interaction method using the two-electron Breit-Pauli Hamiltonian. The excited (3)B1 state lifetime and intersystem crossing rate constants were estimated by fitting the AIMS state population with the first-order kinetics equation for a reversible unimolecular reaction. The obtained rate constants are compared with the values predicted by the statistical nonadiabatic transition state theory with transition probabilities calculated using the Landau-Zener and weak coupling formulas. |
| ISSN | 10895639 |
| Issue Number | 18 |
| Journal | The Journal of Physical Chemistry A |
| Volume Number | 120 |
| e-ISSN | 15205215 |
| Language | English |
| Publisher | American Chemical Society (United States) |
| Publisher Date | 2016-05-12 |
| Publisher Place | United States |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Physical chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Medicine Physical and Theoretical Chemistry |
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