Full Cl calculations of magnetic properties of the H2 molecule in the B(1)Sigma(+)-u state

• Autorzy: Helgaker T. , Jaszuński M. , Ruud K.
• Języki publikacji: EN

Abstrakty

EN

The magnetizability, the g-factor, the NMR shielding constant and the spin-rotation constant of the hydrogen molecule in the B(1)Sigma(+)-u state are studied in the full Configuration Interaction (full Cl, FCI) approach. A GIAO orbital basis is used to ensure gauge-origin independence of the computed properties. Their dependence on basis set and internuclear distance is analysed. Our results for the magnetizability confirm that this excited state of H2 is paramagnetic. The paramagnetism of this state is also reflected by the values of the other properties.

Słowa kluczowe

EN

NMR; shielding constant; magnetizability; hydrogen molecule; GIAO orbitals; paramagnetism

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 7S
• Strony: 1405--1410
• Opis fizyczny: Bibliogr. 17 poz., tab.

Twórcy

autor

Helgaker T.

autor

Jaszuński M.

autor

Ruud K.

• Institute of Organic Chemistry Polish Academy of Sciences 01-224 Warszawa Kasprzaka 44 Poland