Accurate Ground-State Calculations of H2+ Using Basis Sets of Atom-Centered Slater-Type Orbitals

The variational method is used to find the ground-state energy of the molecular hydrogen ion, H2(+), by employing a linear combination of atomic orbitals (LCAO) of the Slater type, all with the same exponential parameter zeta. For the equilibrium position, R = 2 a.u., eight-digit accuracy was achiev...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Hauptverfasser:	Jones, Herbert W, Etemadi, Babak
Format:	Report
Sprache:	eng
Schlagworte:	ALPHA FUNCTION METHOD Atomic and Molecular Physics and Spectroscopy ATOMIC ORBITALS BASIS SETS COMPUTATIONS ELECTRONICS ENERGY EQUILIBRIUM(GENERAL) FUNCTIONS GROUND STATE HYDROGEN IONS LCAO(LINEAR COMBINATION OF ATOMIC ORBITALS) MOLECULAR STRUCTURE NONLINEAR SYSTEMS PARAMETERS PE61102F Physical Chemistry POLYATOMIC MOLECULES QUANTUM CHEMISTRY Quantum Theory and Relativity REPRINTS SLATER TYPE ORBITALS VARIATIONAL METHODS WAVE FUNCTIONS WUAFOSR2303FS
Online-Zugang:	Volltext bestellen
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Beschreibung
Zusammenfassung:	The variational method is used to find the ground-state energy of the molecular hydrogen ion, H2(+), by employing a linear combination of atomic orbitals (LCAO) of the Slater type, all with the same exponential parameter zeta. For the equilibrium position, R = 2 a.u., eight-digit accuracy was achieved using 21 orbitals on each nucleus, with the highest principal quantum number, N = 6. Beyond R = 50, thirteen-digit accuracy is obtained. The wave function is given for various LCAO at the equilibrium position. Strategies developed here will be useful in our studies of polyatomic nonlinear molecules.. ..Molecular hydrogen ion, STO Basis sets, Alpha-function method