Wave-mechanical model for chemistry

Charles Alfred Coulson

Zhigang Shuai

Abstract Chemistry is about the atom and molecule, motion of which follows quantum mechanics established 100 years ago by Werner Heisenberg, inspired by a number of milestone findings including Max Planck’s first quanta concept for black body radiation, Albert Einstein’s photon concept for photoelectric effect and oscillator quanta for heat capacity of solid, and Niels Bohr’s quantum model for atomic structure. Independently, inspired by Louis de Broglie’s particle-wave duality, Erwin Schrödinger established wave mechanics, which is shown to be equivalent to Heisenberg’s mechanics by Paul Dirac. The latter further established the relativistic quantum mechanics, and then claimed that the underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws lead to equations much too complicated to be soluble. In the occasion of celebrating The International Year of Quantum Science and Technology (IYQ 2025, quantum2025.org), we will present a heuristic review of the development of quantum theory and its application to chemistry, namely, quantum chemistry (QC). Then, we will discuss some of the current challenges and the future developments, especially on the quantum computing for quantum chemistry (QCQC).

Hubert M. James

Huan Liu

Abstract/Study objectives: it is first to conduct systematic review of mechanics theories, from Newton and his classical motion Laws, Einstein and his quantum mechanics, Black Body theory, wave-particle duality of De Broglie wave, photoelectric effect and Bohr atomic quantum model, finally to Schrodinger equation, based on which the new theories are proposed and discussed in detail in the first part; Then it is to select representative experiment research with regards to the above mechanics theories as case studies in this observation research project, and to further collect research data for re-editing into adapted version, which are re-analyzed on the basis of my newly proposed theories; Finally, it is to finish the artificial intelligence programs by C++ language, the 3D modeling of quantum chemistry proposed in my previous article.

Charles Alfred Coulson

T.A.H. PEACOCKE