Topic
Molecular orbital
About: Molecular orbital is a research topic. Over the lifetime, 22218 publications have been published within this topic receiving 613948 citations. The topic is also known as: MO.
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TL;DR: Molden is a software package for pre- and postprocessing of computational chemistry program data that features different options to display MOLecular electronic DENsity, each focusing on a different structural aspect: molecular orbitals, electron density, molecular minus atomic density and the Laplacian of the electron density.
Abstract: Molden is a software package for pre- and postprocessing of computational chemistry program data. Interfacing to the ab initio programs Games-US/UK and Gaussian and to the semi-empirical package MOPAC is provided. The emphasis is on computation and visualization of electronic and molecular properties but, e.g., reaction pathways can be simulated as well. Some molecular properties of interest are processed directly from the output of the computational chemistry programs, others are calculated in MOLDEN before display. The package features different options to display MOLecular electronic DENsity, each focusing on a different structural aspect: molecular orbitals, electron density, molecular minus atomic density and the Laplacian of the electron density. To display difference density, either the spherically averaged atomic density or the oriented ground state atomic density can be used for a number of standard basis sets. The quantum mechanical electrostatic potential or a distributed multiple expansion derived electrostatic potential can be calculated and atomic charges can be fitted to these potentials calculated on Connolly surface(s). Reaction pathways and molecular vibrations can be visualized. Input structures can be generated with a Z-matrix editor. A variety of graphics languages is supported: XWindows, postscript, VRML and Povray format.
2,932 citations
2,822 citations
TL;DR: In this article, the authors show that the overlap integrals are of essential importance in molecules and in crystals, instead of being negligible, and the problem is simply solved by considering the orthonormalized functions [open phi]μ, given by (21), as the real atomic orbitals.
Abstract: The treatment of molecules and crystals by the Heitler‐London method or by the collective electron model can be based on the atomic orbitals φμ of the system. These orbitals are in general overlapping, and the corresponding overlap integrals Sμν, given by (1), have almost universally been neglected in the literature as causing undesirable complications. Here we will take these overlap integrals into consideration and show that they, instead of being negligible, are of essential importance in molecules and in crystals. The problem is simply solved by considering the orthonormalized functions [open phi]μ, given by (21), as the real atomic orbitals. The solution is worked out in detail for (I) the molecular orbital method of treating molecules, (II) the Bloch orbital method of treating crystals, and (III) the Heitler‐London method of treating both these systems in some simple spin cases. Some numerical applications are given for ionic crystals, showing that the overlap effects are responsible for all the rep...
2,702 citations
Book•
01 Jan 1977
TL;DR: Molecular Orbitals and Frontier Orbitals.
Abstract: Molecular Orbitals and Frontier Orbitals. Ionic Reactions. Thermal Pericyclic Reactions. Radical Reactions. Photochemical Reactions. Exceptions.
2,548 citations