Author:
Kaledin Alexey L.,Miller William H.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference26 articles.
1. The Semiclassical Initial Value Representation: A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations
2. Spiers Memorial Lecture Quantum and semiclassical theory of chemical reaction rates
3. Semiclassical Calculation of Chemical Reaction Dynamics via Wavepacket Correlation Functions
4. Finite Temperature Correlation Functions via Forward−Backward Semiclassical Dynamics
5. If ∣χ〉 were chosen to be μ(q)∣Ψg〉, where μ is the dipole moment function of the molecule and ∣Ψg〉 the ground vibrational state, then I(E) would be the 0 K infrared absorption spectrum, with E=Eg+ℏω, Eg being the ground state energy. In this paper, however, we take ∣χ〉 to be an arbitrary reference state and focus only on identifying the peaks in I(E), i.e., the vibrational energy levels {Ei}.
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