Coupled Hartree-Fock perturbation theory is applied in extended ab initio calculations of molecular dipole moments, polarisabilities and first hyperpolarisabilities of first-row hydrides. Their dependence on internuclear separation is also analysed and discussed. Very strong hyperpolarisability gradients and large vibrational corrections are found. The relevance of the present results for interpreting the discrepancies between experimental and theoretical hyperpolarisabilities is pointed out.
Bond Length Dependence of First Hyperpolarizabilities in HF and HCl Molecules / Lazzeretti, Paolo; E., Rossi; R., Zanasi. - In: JOURNAL OF PHYSICS. B. ATOMIC AND MOLECULAR PHYSICS. - ISSN 0022-3700. - STAMPA. - 14:(1981), pp. L269-L274.
Bond Length Dependence of First Hyperpolarizabilities in HF and HCl Molecules
LAZZERETTI, Paolo;
1981
Abstract
Coupled Hartree-Fock perturbation theory is applied in extended ab initio calculations of molecular dipole moments, polarisabilities and first hyperpolarisabilities of first-row hydrides. Their dependence on internuclear separation is also analysed and discussed. Very strong hyperpolarisability gradients and large vibrational corrections are found. The relevance of the present results for interpreting the discrepancies between experimental and theoretical hyperpolarisabilities is pointed out.
Pubblicazioni consigliate
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris
