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The Theories of Chemistry and New Theories for Chemistry

2003, 2005 | Elsevier | ISBN 0444514910, 0444518673 | 565 + 289 pages

The debate on how to interpret quantum theory raged for decades without addressing the fundamental problems of chemistry. With the nature of the elementary quantum entities at issue, the bigger question about molecular identity remained unanswered. While the particle concept is being confused with probability density and matter waves there is little prospect of an operational definition of the important objects of chemistry. The real dilemma has been how to reconcile the consistent classical theories of chemistry with the concepts of quantum mechanics. One option was to formulate theoretical chemistry in terms of classical and non-classical variables by a non-commutative algebra of observables that makes provision for the two sectors. In this scheme all variables pertaining to molecular conformation are identified as classical, although the molecular electron-density function is clearly non-classical. Concepts such as electronegativity with a non-classical ring to it, but without an operational quantum definition, had to be banned from the vocabulary.

A second debate about the completeness of quantum theory did not benefit theoretical chemistry any better. Superposition of state functions which is allowed in quantum, but not in classical systems, dictates that the former is an entangled, non-local holistic theory. The famous Einstein-Bohr debates, although centred around this issue, became so bogged down in side issues that they never squarely faced the real dilemma that a non-local (quantum) theory contradicts the special theory of relativity. The amazing fact that sterically unlikely molecular rearrangements can only be comprehended in terms of non-local theory of molecular structure, was simply ignored. In support of Bohr's position Von Neumann provided mathematical proof that no concealed parameters (hidden variables) could be introduced to transform the indeterministic description provided by quantum theory into a deterministic one, as advocated by Einstein.

"But in 1952 I saw the impossible done. It was in the papers of David Bohm."

This quotation is from J.S. Bell. The event referred to, marks the beginning of a slow, but certain return to the original spirit of quantum theory to understand the stability and structure of ponderable matter. Bohm's ideas have been resisted by the physics community but, as pointed out by Bell, even Pauli, Rosenfeld and Heisenberg, could produce no more devastating criticism of Bohm's version than to brand it as "metaphysical" and "ideological"....

The chemistry community, understandably, failed to respond at all, even though Download Link (Bohmian mechanics) probably holds the key to the development of a theory of chemistry, soundly based on quantum theory and relativity. The problem with molecular structure is resolved by the ontological interpretation of quantum-mechanical orbital angular momentum and the key to chemical reactivity and reaction mechanism is provided by the quantum potential function.

The theories of quantum mechanics and relativity and the concepts underlying these theories are unfamiliar territory for many chemists. To prepare the ground for a reassessment of the chemical importance of these theories against the background of Bohmian mechanics, the relevant concepts have recently been presented from a chemical perspective. Constant reference to this earlier work The Theories of Chemistry will be made here in New Theories for Chemistry.

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