Molecular quantum theory: Separable electronuclear wave functions and vibronic states-A generalized diabatic approach

2004 ◽  
Vol 99 (4) ◽  
pp. 373-384 ◽  
Author(s):  
O. Tapia
Keyword(s):  
Quantum Theory ◽  
Wave Functions ◽  
Vibronic States

Quantum Theory

2017 ◽  
Author(s):  
Frank S. Levin
Keyword(s):  
Quantum Mechanics ◽  
Quantum Theory ◽  
Uncertainty Principle ◽  
Quantum Spin ◽  
Quantum States ◽  
Wave Functions ◽  
Symbolic Representations ◽  
Quantum Numbers ◽  
The Subject ◽  
Heisenberg's Uncertainty Principle

The subject of Chapter 8 is the fundamental principles of quantum theory, the abstract extension of quantum mechanics. Two of the entities explored are kets and operators, with kets being representations of quantum states as well as a source of wave functions. The quantum box and quantum spin kets are specified, as are the quantum numbers that identify them. Operators are introduced and defined in part as the symbolic representations of observable quantities such as position, momentum and quantum spin. Eigenvalues and eigenkets are defined and discussed, with the former identified as the possible outcomes of a measurement. Bras, the counterpart to kets, are introduced as the means of forming probability amplitudes from kets. Products of operators are examined, as is their role underpinning Heisenberg’s Uncertainty Principle. A variety of symbol manipulations are presented. How measurements are believed to collapse linear superpositions to one term of the sum is explored.

scholarly journals Reducing a Class of Two-Dimensional Integrals to One-Dimension with an Application to Gaussian Transforms

Atoms ◽  
2020 ◽  
Vol 8 (3) ◽  
pp. 53
Author(s):  
Jack C. Straton
Keyword(s):  
Quantum Theory ◽  
Arbitrary Function ◽  
Plane Waves ◽  
Wave Functions ◽  
One Dimension ◽  
Two Dimensional ◽  
Transition Amplitudes ◽  
Multidimensional Integrals ◽  
Coulomb Potentials

Quantum theory is awash in multidimensional integrals that contain exponentials in the integration variables, their inverses, and inverse polynomials of those variables. The present paper introduces a means to reduce pairs of such integrals to one dimension when the integrand contains powers multiplied by an arbitrary function of xy/(x+y) multiplying various combinations of exponentials. In some cases these exponentials arise directly from transition-amplitudes involving products of plane waves, hydrogenic wave functions, and Yukawa and/or Coulomb potentials. In other cases these exponentials arise from Gaussian transforms of such functions.

scholarly journals On the electromagnetic fields due to variable electric charges and the intensities of spectrum lines according to the quantum theory

1935 ◽  
Vol 150 (870) ◽  
pp. 416-421 ◽  
Keyword(s):  
Quantum Theory ◽  
Wave Functions ◽  
Spectral Lines ◽  
Quantum Mechanical ◽  
Final States ◽  
Electric Moment ◽  
Mechanical Method ◽  
Quantum Mechanical Method ◽  
Consistent Method ◽  
Time Average

In a recent paper Schott has criticized the quantum mechanical method of finding the intensities of spectral lines, and in particular the assumption that the intensity may be derived by treating the atom as a dipole, radiating classically. The electric moment of this dipole is taken as p = e -2 πivt ∫ Ψ* f rΨ i d τ + Conjugate complex, (1A) where Ψ i and Ψ f are the wave functions of the initial and final states of the atom respectively, and in the Quantum Theory the usual assumption is that the energy radiated per unit time is given by R = 2 |p¨ ¯ | 2 /3 c 2 , (1B) where p¨ ¯ is the time average of p¨. A more consistent method is suggested in which the electric density ρ and the current j, corresponding to the transition, are found, and the electromagnetic field due to these two is examined.

scholarly journals The Strange (Hi)story of Particles and Waves

2016 ◽  
Vol 71 (3) ◽  
pp. 195-212
Author(s):  
H. Dieter Zeh
Keyword(s):  
Wave Function ◽  
Quantum Mechanics ◽  
Quantum Theory ◽  
Excited States ◽  
Configuration Space ◽  
Historical Context ◽  
Quantum States ◽  
Wave Functions ◽  
General Readership ◽  
Boson Fields

AbstractThis is an attempt of a non-technical but conceptually consistent presentation of quantum theory in a historical context. While the first part is written for a general readership, Section 5 may appear a bit provocative to some quantum physicists. I argue that the single-particle wave functions of quantum mechanics have to be correctly interpreted as field modes that are “occupied once” (i.e. first excited states of the corresponding quantum oscillators in the case of boson fields). Multiple excitations lead to apparent many-particle wave functions, while the quantum states proper are defined by wave function(al)s on the “configuration” space of fundamental fields, or on another, as yet elusive, fundamental local basis.

scholarly journals BLACK HOLE UNCERTAINTIES

1993 ◽  
Vol 08 (20) ◽  
pp. 1925-1941
Author(s):  
ULF H. DANIELSSON
Keyword(s):  
Black Holes ◽  
Black Hole ◽  
Quantum Theory ◽  
Uncertainty Relation ◽  
Wave Functions ◽  
Uncertainty Relations ◽  
Two Dimensional ◽  
Black Hole Mass ◽  
Dilaton Black Holes

In this work the quantum theory of two-dimensional dilaton black holes is studied using the Wheeler-De Witt equation. The solutions correspond to wave functions of the black hole. It is found that for an observer inside the horizon, there are uncertainty relations for the black hole mass and a parameter in the metric determining the Hawking flux. Only for a particular value of this parameter can both be known with arbitrary accuracy. In the generic case there is instead a relation that is very similar to the so-called string uncertainty relation.

scholarly journals Toward a quantum theory of tachyon fields

2016 ◽  
Vol 31 (09) ◽  
pp. 1650041 ◽  
Author(s):  
Charles Schwartz
Keyword(s):  
Quantum Theory ◽  
Mass Shell ◽  
Group Representation ◽  
Lorentz Invariance ◽  
Critical Role ◽  
Wave Functions ◽  
Time Points ◽  
Dirac Equations ◽  
Consistent Manner ◽  
Klein Gordon

We construct momentum space expansions for the wave functions that solve the Klein–Gordon and Dirac equations for tachyons, recognizing that the mass shell for such fields is very different from what we are used to for ordinary (slower than light) particles. We find that we can postulate commutation or anticommutation rules for the operators that lead to physically sensible results: causality, for tachyon fields, means that there is no connection between space–time points separated by a timelike interval. Calculating the conserved charge and four-momentum for these fields allows us to interpret the number operators for particles and antiparticles in a consistent manner; and we see that helicity plays a critical role for the spinor field. Some questions about Lorentz invariance are addressed and some remain unresolved; and we show how to handle the group representation for tachyon spinors.

Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions

2005 ◽  
Vol 26 (4) ◽  
pp. 344-351 ◽  
Author(s):  
A. Martín Pendás ◽  
E. Francisco ◽  
M. A. Blanco
Keyword(s):  
Quantum Theory ◽  
Wave Functions ◽  
Atoms In Molecules

scholarly journals Schrodinger Wave Equation

2020 ◽  
Vol 4 (1) ◽  
Author(s):  
Aaron C.H. Davey
Keyword(s):  
Quantum Mechanics ◽  
Wave Equation ◽  
Quantum Theory ◽  
System Change ◽  
Wave Functions ◽  
Quantum Mechanical ◽  
One Dimensional ◽  
Erwin Schrödinger ◽  
The One ◽  
Over Time

The father of quantum mechanics, Erwin Schrodinger, was one of the most important figures in the development of quantum theory. He is perhaps best known for his contribution of the wave equation, which would later result in his winning of the Nobel Prize for Physics in 1933. The Schrodinger wave equation describes the quantum mechanical behaviour of particles and explores how the Schrodinger wave functions of a system change over time. This project is concerned about exploring the one-dimensional case of the Schrodinger wave equation in a harmonic oscillator system. We will give the solutions, called eigenfunctions, of the equation that satisfy certain conditions. Furthermore, we will show that this happens only for particular values called eigenvalues.

WHY IRREVERSIBILITY? THE FORMULATION OF CLASSICAL AND QUANTUM MECHANICS FOR NONINTEGRABLE SYSTEMS

1995 ◽  
Vol 05 (01) ◽  
pp. 3-16 ◽  
Author(s):  
ILYA PRIGOGINE
Keyword(s):  
Quantum Mechanics ◽  
Quantum Theory ◽  
Quantum Dynamics ◽  
Probability Distributions ◽  
Classical Trajectory ◽  
Wave Functions ◽  
The Other ◽  
Density Matrices ◽  
The One ◽  
Classical And Quantum Mechanics

Nonintegrable Poincaré systems with continuous spectrum (so-called Large Poincaré Systems, LPS) lead to the appearance of diffusive terms in the framework of dynamics. These terms break time symmetry. They lead, therefore, to limitations to classical trajectory dynamics and of wave functions. These diffusive terms correspond to well-defined classes of dynamical processes (i.e., so-called “vacuum-vacuum” transitions). The diffusive effects are amplified in situations corresponding to persistent interactions. As a result, we have to include already in the fundamental dynamical description the two aspects, probability and irreversibility, which are so conspicuous on the macroscopic level. We have to formulate both classical and quantum mechanics on the Liouville level of probability distributions (or density matrices). For integrable systems, we recover the usual formulations of classical or quantum mechanics. Instead of being irreducible concepts, which cannot be further analyzed, trajectories and wave functions appear as special solutions of the Liouville-von Neumann equations. This extension of classical and quantum dynamics permits us to unify the two concepts of nature we inherited from the 19th century, based on the one hand on dynamical time-reversible laws and on the other on an evolutionary view associated to entropy. It leads also to a unified formulation of quantum theory avoiding the conventional dual structure based on Schrödinger’s equation on the one hand, and on the “collapse” of the wave function on the other. A dynamical interpretation is given to processes such as decoherence or approach to equilibrium without any appeal to extra dynamic considerations (such as the many-world theory, coarse graining or averaging over the environment). There is a striking parallelism between classical and quantum theory. For LPS we have, in general, both a “collapse” of trajectories and of wave functions for LPS. In both cases, we need a generalized formulation of dynamics in terms of probability distributions or density matrices. Since the beginning of this century, we know that classical mechanics had to be generalized to take into account the existence of universal constants. We now see that classical as well as quantum mechanics also have to be extended to include unstable dynamical systems such as LPS. As a result, we achieve a new formulation of "laws of physics" dealing no more with certitudes but with probabilities. The formulation is appropriate to describe an open, evolving universe.

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