The effects of pseudo magnetic fields in molecular spectra and scattering
- Los Alamos National Lab., NM (United States). Theoretical Div.
Pseudo magnetic fields appear in the Born-Oppenheimer method for molecules when conical intersections or electronic angular momenta are taken into account. These fields are not real magnetic fields but they have the same mathematical properties and can lead to real observable effects in the dynamics of molecules. A general vector potential (gauge theory) approach for including these field effects in the Born-Oppenheimer method is introduced and applied to H + O{sub 2} scattering and the vibrational spectrum of Na{sub 3}(X) for zero total angular momentum (J = 0). The scattering results for HO{sub 2} show significant shifts in the resonance energies and lifetimes due to a magnetic solenoid type field originating from the C{sub 2v} conical intersection in HO{sub 2}. Significant changes in the state-to-state transition probabilities are also observed. The non-degenerate A{sub 1} and A{sub 2} vibrational spectra of Na{sub 3}(X) show significant shifts in the energy levels due to a magnetic solenoid type field originating from the D{sub 3h} conical intersection in Na{sub 3}. These two examples show that the effects of pseudo magnetic fields can be significant and in many cases they must be included in order to obtain agreement between theory and experiment. The newly developed gauge theory techniques for treating pseudo magnetic fields are also relevant for including the effects of real magnetic fields.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE Assistant Secretary for Human Resources and Administration, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 418499
- Report Number(s):
- LA-UR-96-4639; CONF-9610214-1; ON: DE97001713; TRN: 98:008272
- Resource Relation:
- Conference: Properties of molecules in strong magnetic fields workshop, Gainesville, FL (United States), 24-25 Oct 1996; Other Information: PBD: [1996]
- Country of Publication:
- United States
- Language:
- English
Similar Records
Geometric phase effects in H+O{sub 2} scattering. II. Recombination resonances and state-to-state transition probabilities at thermal energies
Initial mechanisms for the unimolecular decomposition of electronically excited nitrogen-rich energetic materials with tetrazole rings: 1-DTE, 5-DTE, BTA, and BTH