Electronically nonadiabatic dynamics via semiclassical initial value methods

Journal of Physical Chemistry A

Volumn 113, Issue 8, 2009, Pages 1405-1415

  Miller, William H ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL MECHANICS; CLASSICAL TRAJECTORIES; DEGREES OF FREEDOMS; DINGER EQUATIONS; EHRENFEST; EHRENFEST MODELS; ELECTRONIC DYNAMICS; ELECTRONIC HAMILTONIANS; ELECTRONIC SYSTEMS; FINITE SETS; HAMILTONIAN OPERATORS; INITIAL VALUE REPRESENTATIONS; INITIAL-VALUE METHODS; MOLECULAR SYSTEMS; NON-ADIABATIC DYNAMICS; NON-ADIABATIC PROCESS; NON-ADIABATICITY; NUCLEAR MOTIONS;

DYNAMICS; ELECTRONIC STATES; EQUATIONS OF MOTION; HAMILTONIANS; MATHEMATICAL OPERATORS; MEATS; METHOD OF MOMENTS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SET THEORY; SURFACE PHENOMENA; SURFACE TREATMENT;

DEGREES OF FREEDOM (MECHANICS);

EID: 63849333727     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809907p     Document Type: Article

References (77)

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5. Interestingly, the motivation for using SC methods now is essentially the same as it was in the 1960s and 1970s. The 1960s saw the first use of numerically computed classical trajectories to describe inelastic and reactive collisions of small molecular systems (e.g., A + BC → AB + C), and they played a very important role because it was not possible at that time to carry out the corresponding fully quantum calculations. Similarly, today, one would be happy to solve the Schrödinger equation for large molecular systems if it were possible. Numerically computed classical trajectory calculations are possible, though, and are immensely useful. The SC idea, now and then, is to take these numerically computed classical trajectories and use them as input to an SC description, thereby having all of the classical mechanics correct and an approximation description of the quantum effects.
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