Title: On the Use of Diatomic Orbitals in Calculations of the Electronic Wave, Functions of Diatomic Molecules (Classic Reprint)
Publisher: Forgotten Books
Publication Date: 2019
Language: English
ISBN 10: 0267975988
ISBN 13: 9780267975983
Binding: HRD
Condition: New
Weight: 268 grams

About this title

Synopsis

Exploring diatomic orbitals for electronic wave functions

In this study, diatomic orbitals offer a practical path to building accurate, manageable molecular wave functions. The approach compares orbitals derived from one-electron diatomic systems with traditional atomic orbitals and highlights computational advantages in energy and integral calculations.

The discussion covers how diatomic orbitals in prolate spheroidal coordinates can be used to form trial wave functions, the handling of one- and two-electron integrals, and the impact on configuration interaction. It explains why a single, uniform orbital form may simplify the evaluation of many molecular integrals and how these methods apply to both homopolar and heteropolar molecules. The work also outlines a machine calculation program for evaluating these functions and assessing accuracy against established references.

What diatomic orbitals are and how they differ from Slater-type atomic orbitals
How prolate spheroidal coordinates enable separable solutions and energy calculations
How one- and two-electron integrals are formulated and computed
Practical considerations for using these orbitals in configuration interaction

Ideal for readers of theoretical chemistry and molecular physics who want to understand an alternative orbital basis and its computational implications.

"About this title" may belong to another edition of this title.

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