Open AccessBook
Elementary quantum chemistry
Reads0
Chats0
TLDR
A composite approach to quantum chemistry, combining conceptual material with formal mathematics, is presented in this paper, where the Schrodinger wave equation, the quantum theory of angular momentum, molecular structure and the electronic structure of linear and non-linear molecules are discussed.Abstract:
A composite approach to quantum chemistry, combining conceptual material with formal maths Topics discussed include the Schrodinger wave equation, the quantum theory of angular momentum, molecular structure and the electronic structure of linear and non-linear moleculesread more
Citations
More filters
Journal ArticleDOI
Multireference perturbation theory for large restricted and selected active space reference wave functions
Paolo Celani,Hans-Joachim Werner +1 more
TL;DR: In this paper, a multireference second-order perturbation theory (MRPT2) has been developed which allows the use of reference wave functions with large active spaces and arbitrary configuration selection.
Journal ArticleDOI
Use of X‐Ray Photoelectron Spectroscopy to Study Bonding in Cr, Mn, Fe, and Co Compounds
TL;DR: In this article, the photoelectron spectra of some 40 transition metal compounds have been measured using AlKα(1487 eV) and MgKα (1254 eV), and the chemical shifts of the core electrons and related these results to a calculated charge based on Pauling's electronegativities.
Journal ArticleDOI
An introduction to computational nanomechanics and materials
TL;DR: This introductory article briefly review the essential tools used by nanoscale researchers, and summarizes the strengths and limitations of currently available multiple-scale techniques, where the emphasis is made on the latest perspective approaches, such as the bridging scale method, multi-scale boundary conditions, and multi- scale fluidics.
Journal ArticleDOI
Natural bond orbital analysis of steric interactions
Jay K. Badenhoop,Frank Weinhold +1 more
TL;DR: In this article, an ab initio procedure for extracting the Pauli exchange antisymmetry (steric) contributions to molecular potential energy in the framework of self-consistent field molecular orbital (SCFMO) theory is described.
Journal ArticleDOI
Glossary of terms used in theoretical organic chemistry
TL;DR: The glossary as mentioned in this paper contains definitions and explanatory notes for more than 450 terms used in the context of multidisciplinary research and publications related to applications of modern theoretical concepts, computational and graph-theoretical methods to investigation into structure, reactivity, spectroscopic and other physical and physicochemical properties of organic, organometallic and metal coordination compounds.