Water line lists close to experimental accuracy using a spectroscopically determined potential energy surface for H
O, H
O, and H
O
Line lists of vibration-rotation transitions for the H216" align="middle"/>O, H217" align="middle"/>O, and H218" align="middle"/>O isotopologues of the water molecule are calculated, which cover the f...
Line lists of vibration-rotation transitions for the H216" align="middle"/>O, H217" align="middle"/>O, and H218" align="middle"/>O isotopologues of the water molecule are calculated, which cover the f...
Low-temperature inelastic collisions between hydrogen molecules and helium atoms
Inelastic H2:He collisions are studied from the experimental and theoretical points of view between 22 and 180 K. State-to-state cross sections and rates are calculated at the converged clo...
Inelastic H2:He collisions are studied from the experimental and theoretical points of view between 22 and 180 K. State-to-state cross sections and rates are calculated at the converged clo...
Nonadiabatic electron dynamics in the exit channel of Na-molecule optical collisions
J. Chem. Phys. 128, 224307 (2008); doi:10.1063/1.2928716
Published 11 June 2008
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We study optical collisions of Na atoms with N2, CO, C2H2, and CO2 molecules in a crossed-beam experiment. Excited electronic states of the collision complex are selectively populated during the collision. We measure the relative population of the Na(3p) fine-structure levels after the collision and observe in this way the nonadiabatic transitions occuring in the final phase of the collision process. For the NaCO, NaC2H2, and NaCO2 systems new ab initio potential surfaces were generated. The theoretical analysis of the nonadiabatic electron dynamics on the excited potential surfaces is made within the classical-path formalism. The results are in good qualitative agreement with the experimental data and provide insight into the nonadiabatic mechanisms prevailing during the evolution in the upper 3p manifold. The differences between the different collisional systems are related to the presence and system-specific locations of conical intersections and avoided crossing seams in the excited potential surfaces.
©2008 American Institute of Physics
| History: | Received 12 March 2008; accepted 23 April 2008; published 11 June 2008 |
| Permalink: |
http://link.aip.org/link/?JCPSA6/128/224307/1 |
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BibSonomy
KEYWORDS and PACS
ab initio calculations,
atom-molecule collisions,
carbon compounds,
energy level crossing,
excited states,
fine structure,
nitrogen,
organic compounds,
potential energy surfaces,
sodium
- 34.50.-s
Scattering of atoms and molecules - 31.50.Df
Potential energy surfaces for excited electronic states (atoms and molecules) - 32.10.Fn
Atomic fine and hyperfine structure - 31.15.aj
Ab initio calculations of relativistic corrections, spin-orbit effects, fine structure, hyperfine structure (atoms and molecules) - 31.50.Gh
Surface crossings, non-adiabatic couplings (atoms and molecules) - YEAR: 2008
RELATED DATABASES
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (17)
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