Home – Home – Jornals – Journal of Structural Chemistry 2010 number 4

Some conceptual issues are discussed in the context of the statement of quantum problems in the theory of molecular structure and properties. It is emphasized that the analysis of complex systems requires supplementary information from other fields of science in order to refine the problem definition. It is shown that the statements of quantum problems making them practically applicable for prediction can only result from a combination of the operator (differential equations) and matrix formalism, while these approaches are complementary rather than equivalent. A natural structure of vibronic wave functions is proposed in the form of a linear combination of well-defined basis functions.