Quantum Mechanical Aspects of the Molecular Structure Hypothesis
作者:
R. G. Woolley,
期刊:
Israel Journal of Chemistry
(WILEY Available online 1980)
卷期:
Volume 19,
issue 1‐4
页码: 30-46
ISSN:0021-2148
年代: 1980
DOI:10.1002/ijch.198000004
出版商: WILEY‐VCH Verlag
数据来源: WILEY
摘要:
AbstractA discussion of the quantum mechanics of molecules with the emphasis on quantum mechanical principles is presented in the expectation that a better understanding of the assumptions tacitly embodied in conventional quantum chemistry will follow. The discussion centres mainly on the position of the chemical structure hypothesis in a quantum mechanical theory based on quantum states. Various different kinds of molecular states are identified according to characteristic properties of their wavefunctions, ranging from the completely delocalized (fully symmetrized) eigenstates to the “molecular structure states” of rigid molecules. I suggest that the adiabatic separation of electrons and nuclei can be avoided by working with the generator coordinate method (GCM) which promises to be a powerful non‐adiabatic formalism for molecular quantum t
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