Expression of Results in Quantum Chemistry

Physical Chemistry Division: Commission on Physicochemical Symbols, Terminology and Units

D. H. Whiffen

• Publisher: Pergamon
• Year: 2013
• Print ISBN: 9780080223674
• eBook ISBN: 9781483165684
• Topic: Physical Sciences
• Subtopic: Chemistry
• Index: Chemistry

Expression of Results in Quantum Chemistry recommends the appropriate insertion of physical constants in the output information of a theoretical paper in order to make the numerical end results of theoretical work easily transformed to SI units by the reader. The acceptance of this recommendation would circumvent the need for a set of atomic units each with its own symbol and name. It is the traditional use of the phrase ""atomic units"" in this area which has obscured the real problem. The four SI dimensions of length, mass, time, and current require four physical constants to be permitted. A table is included with the physical constants or mixtures of physical constants, to be normally used as a factor, to convert into SI the results of theoretical computations of a selected list of physical quantities. The first column lists these physical quantities, the second column shows their usual symbols, and the third column gives the mixture of physical constants X corresponding to each physical quantity. The descriptions of X are not unique but the value in SI is naturally unaffected by the form in which Xh is expressed. For convenience the final column of the table gives values of X to five significant figures. For higher accuracy the most recent table of physical constants should be used to re-evaluate the numbers. This monograph will be a useful resource for students, chemists, and physicists.

Table of contents

• Front Cover
• Expression of Results in Quantum Chemistry
• Physical Chemistry Division Commission on Physico-chemical Symbols, Terminology and Units
• Appendix