Premium
Views of a molecule by chemists and physicists
Author(s) -
Monkhorst Hendrik J.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)72:4<281::aid-qua10>3.0.co;2-6
Subject(s) - quantum , molecule , work (physics) , theoretical physics , statistical physics , physics , chemistry , nanotechnology , quantum mechanics , materials science
The work of Lionel Goodman is an example of appropriate use of the potential energy surface (PES) concept. It combines the best of the alternative, and often conflicting, views of molecules held by chemists and physicists. Chemists start with rigid and static molecular structures and then allow only reluctantly for a quantum dynamical behavior of the nuclei. On the other hand, physicists hold a much more dynamic, albeit more slippery, view. When detailed spectroscopies demand a more quantitatively precise description and prediction of molecular behavior, I propose to use the molecular coupled‐cluster (MCC) method. The method, formulated in 1987, offers a rather atomic picture of a molecule and enables a unified quantum‐dynamical description of its electrons and nuclei. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 281–285, 1999