Journal ArticleDOI
Short time dynamics of harmonic oscillator coherent states in anharmonic systems. I. One‐dimensional motion
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In this paper, the dynamics of an initially excital Gaussian wave packet (harmonic oscillator coherent state, HOCS) in a general one-dimensional anharmonic system is studied analytically with the aid of a second quantization formalism for times shorter than a classical oscillation period.Abstract:
The dynamics of an initially excital Gaussian wave packet (harmonic oscillator coherent state, HOCS) in a general one‐dimensional anharmonic system is studied analytically with the aid of a second quantization formalism for times shorter than a classical oscillation period. The initial state population probability PQ(t), its classical counterpart PC(t), and the overlap probability PQC(t) between a time evolved wave packet and a classically moving Gaussian with stationary shape are calculated in order to analyze the spreading of the wave packet. It was found that, in general, PQ(t) and PC(t) agree very well if the potential energy function has no strongly changing low order derivatives. This agreement is held even if the wave packet spreads drastically within the time scale considered as can be demonstrated by analyzing PQC(t). The analytical expressions for PQ(t), PC(t), and PQC(t) are applied to a dissociative third‐order oscillator and a strongly anharmonic fourth‐order oscillator. While for a harmonic ...read more
Citations
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A semiclasical justification for the use of non-spreading wavepackets in dynamics calculations
Michael F. Herman,Edward Kluk +1 more
TL;DR: In this paper, an initial wave function or quantum density operator is expanded in a complete set of grussian wavepackets and it is demonstrated that the time evolution of this wavepacket expansion for the quantum wavefunction or density is correctly given within the approximations employed by the classical propagation of the avarage position and momentum of each gaussian packet, holding the shape of these individual gaussians fixed.
Journal ArticleDOI
On the use of semiclassical dynamics in determining electronic spectra of Br2 in an Ar matrix
TL;DR: In this paper, a semiclassical method to simulate the electronic absorption and emission spectra of Br2 in an Ar matrix is presented, where the appropriate time correlation functions are evaluated in the Condon approximation using Gaussian wave packet dynamics.
Journal ArticleDOI
Complex time dependent wave packet technique for thermal equilibrium systems: Electronic spectra
TL;DR: In this article, a time dependent wave packet method is presented for the rapid calculation of the properties of systems in thermal equilibrium and is applied, as an illustration, to electronic spectra.
Journal ArticleDOI
Reduced equations of motion for semiclassical dynamics in phase space
TL;DR: In this paper, a Gaussian density matrix is constructed by requiring that the first two moments of the coordinates and momenta have the correct time evolution, which can yield, in principle, the exact values of these moments for all time.
Journal ArticleDOI
Ab initio study of organic mixed valency
TL;DR: In this article, a series of six radical cations of the type (DLD)+ was investigated at the ab initio unrestricted Hartree-Fock level and one localized and one delocalized conformation were systematically searched by full geometry optimization.
References
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Book
Quantum Statistical Properties of Radiation
TL;DR: In this paper, Dirac Formulation of Quantum Mechanics Elementary Quantum Systems Operator Algebra Quantization of the Electromagnetic Field Interaction of Radiation with Matter Quantum Theory of Damping--Density Operator Methods Quantum Theory-Langevin Approach Lamb's Semiclassical Theory of a Laser [1] Statistical properties of a laser Appendices Index
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The applicability of the third integral of motion: Some numerical experiments
Michel Henon,Carl Heiles +1 more
TL;DR: In this paper, the existence of a third isolating integral of motion in an axisymmetric potential was investigated by numerical experiments and it was found that the third integral exists for only a limited rage of initial conditions.
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Der stetige Übergang von der Mikro- zur Makromechanik
TL;DR: In this paper, a falshe Verschiebung der Spektrallinie in der Richtung des helleren Teiles des Hintergrundes angibt.
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Quantum corrections to classical photodissociation models
TL;DR: In this paper, an unconventional time dependent formula for total photodissociation cross sections is presented, which is directly applicable to polyatomic photofragmentation, and as a spinoff is derived the polyatomic generalization of the (diatomic) reflection method.