Ground states of linear molecules: Dissociation energies and dipole moments in the hartree-fock approximation

Autor:	A. D. McLean, M. Yoshimine
Rok vydání:	2009
Předmět:	FCCH Dipole Bond dipole moment Chemistry Transition dipole moment Hartree–Fock method Molecule Linear molecular geometry Physical and Theoretical Chemistry Atomic physics Condensed Matter Physics Atomic and Molecular Physics and Optics Dissociation (chemistry)
Zdroj:	International Journal of Quantum Chemistry. 1:313-326
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.560010637
Popis:	Computations of total molecular energies, dissociation energies, and electric dipole moments for the ground states of the molecules LiF, BeO, BF, CO, MgO, AlF, SiO, PN, CaO, SrO, HCN, FHF–, CO2, N2O, OCN–, FCN, SCO, SCN–, C1CN, FCCH, C1CCH, NCCCH are reported. The results come close to the Hartree-Fock limit, and their accuracy is critically discussed. A detailed discussion of the Slater-type orbital (STO) basis sets used for the computations is given.
Databáze:	OpenAIRE
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