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At least 37 records · Page 2Linked to original sources
PubMed2004

Two-electron integrations in the quantum theory of atoms in molecules.

A method to compute two-electron integrals over arbitrary regions of space is introduced and particularized to the basins appearing in the quantum theory of atoms in molecules. The procedure generalizes the conventional multipolar approach to account for overlapping densities. We show that the approach is always convergent and computationally efficient, scaling as N(4) in the worst, two-center case. Several numerical results supporting our claims are also presented.

Journal Article↗
PubMed2005

Quantum theory of atoms in molecules analysis on the conformational preferences of vinyl alcohol and related ethers.

Vinyl alcohol, methyl vinyl ether, and tert-butyl vinyl ether were studied within the framework of the quantum theory of atoms in molecules at the B3LYP/6-311++G(2d,2p) level. Local and integrated properties of the charge density indicate that the anti conformational preference of the tert-butyl derivative is not due to a differing resonance contribution with regard to the less bulky vinyl ethers but to steric effects. There is a small delocalization of charge density, either total or pi, between oxygen and the terminal vinyl carbon, which does not support the resonance picture of vinyl compounds.

Journal Article↗
PubMed2006

Revisiting Bohr's semiclassical quantum theory.

Bohr's atomic theory is widely viewed as remarkable, both for its accuracy in predicting the observed optical transitions of one-electron atoms and for its failure to fully correspond with current electronic structure theory. What is not generally appreciated is that Bohr's original semiclassical conception differed significantly from the Bohr-Sommerfeld theory and offers an alternative semiclassical approximation scheme with remarkable attributes. More specifically, Bohr's original method did not impose action quantization constraints but rather obtained these as predictions by simply matching photon and classical orbital frequencies. In other words, the hydrogen atom was treated entirely classically and orbital quantized emerged directly from the Planck-Einstein photon quantization condition, E = h nu. Here, we revisit this early history of quantum theory and demonstrate the application of Bohr's original strategy to the three quintessential quantum systems: an electron in a box, an electron in a ring, and a dipolar harmonic oscillator. The usual energy-level spectra, and optical selection rules, emerge by solving an algebraic (quadratic) equation, rather than a Bohr-Sommerfeld integral (or Schroedinger) equation. However, the new predictions include a frozen (zero-kinetic-energy) state which in some (but not all) cases lies below the usual zero-point energy. In addition to raising provocative questions concerning the origin of quantum-chemical phenomena, the results may prove to be of pedagogical value in introducing students to quantum mechanics.

Journal Article↗
PubMed2005

Enhancement of Raman scattering for an atom or molecule near a metal nanocylinder: quantum theory of spontaneous emission and coupling to surface plasmon modes.

An analytic expression for the electromagnetic enhancement of the spontaneous emission rate and Raman scattering cross-section for an excited atom or molecule in close proximity to a metal nanocylinder has been derived by quantum theory. Coupling of the atomic or molecular optical radiation into the TM0 surface plasmon mode of the nanocylinder results in reradiation by the cylinder, a process that is most efficient when the incident radiation is linearly polarized, with the electric field oriented parallel to the axis of the nanocylinder. For a silver cylinder having a radius and length of 5 and 20 nm, respectively, the enhancement in the spontaneous emission rate is >10(7) for variant Planck's over 2pi omega0 approximately 2.4 eV (lambda=514 nm), which corresponds to an increase of approximately 10(14) in the Raman scattering cross section. This result, as well as the prediction that the atomic dipole generates broadband, femtosecond pulses, are in qualitative agreement with previously reported experiments involving metal nanoparticle aggregates. The theoretical results described here are expected to be of value in guiding future nonlinear optical experiments in which carbon nanotubes or metal nanowires with controllable physical and electrical characteristics are patterned onto a substrate and coupled with emitting atoms or molecules.

Journal Article↗
PubMed1998

Quantum theory of chemical reaction dynamics

It is now possible to use rigorous quantum scattering theory to perform accurate calculations on the detailed state-to-state dynamics of chemical reactions in the gas phase. Calculations on simple reactions, such as H + D2 --> HD + D and F + H2 --> HF + H, compete with experiment in their accuracy. Recent advances in theory promise to extend such accurate predictions to more complicated reactions, such as OH + H2 --> H2O + H, and even to reactions of molecules on solid surfaces. New experimental techniques for probing reaction transition states, such as negative-ion photodetachment spectroscopy and pump-probe femtosecond spectroscopy, are stimulating the development of new theories.

Journal Article↗
PubMed2002

'Beyond quantum theory: a realist psycho-biological interpretation of reality' revisited.

It is hypothesised that quantum physics is not the ultimate theory of nature, but merely a theoretical account of the phenomena manifested in nature under particular conditions. These phenomena parallel cognitive phenomena in biosystems in a number of ways, and are assumed to arise from related mechanisms. Quantum and biological accounts are complementary in the sense of Bohr, and quantum accounts may be incomplete. In particular, following ideas of Stapp, 'the observer' is a system that, while lying outside the descriptive capacities of quantum mechanics, creates observable phenomena such as wave function collapse through its probing activities. Better understanding of such processes may pave the way to new science, including an understanding of why quantum reality has the form it does.

Biophysics↗
PubMedDate not supplied

Consciousness and biological order: toward a quantum theory of life and its evolution.

Biological order is discussed within the context of the idealist interpretation of quantum mechanics. A quantum mechanism is proposed for quantum speciation and for quantum evolution, in general. It is shown that an extension of neo-Darwinism to include quantum evolution via a quantum mechanism can resolve some of the recent controversies that have rattled evolution theory. It is pointed out that the quantum approach has the further benefit of giving a straightforward insight into the nature of life itself. Experimental support for some aspects of the theory is discussed.

Biological Evolution↗