Coupled Hartree-Fock perturbation theory is applied in accurate ab initio calculations of molecular dipole moment, polarisabilities, first hyperpolarisabilities, electric field gradients and nuclear electric shielding tensors in LiH. Their dependence on internuclear separation is also analysed. According to the theoretical investigations, the molecule is characterised by a very high hyperpolarisability, very strong hyperpolarisability gradients and enhanced electronic shielding about the hydrogen nucleus.
Bond length dependence of the electric properties of lithium hydride / Lazzeretti, Paolo; E., Rossi; R., Zanasi. - In: JOURNAL OF PHYSICS. B. ATOMIC AND MOLECULAR PHYSICS. - ISSN 0022-3700. - STAMPA. - 15:(1982), pp. 521-526.
Bond length dependence of the electric properties of lithium hydride
LAZZERETTI, Paolo;
1982
Abstract
Coupled Hartree-Fock perturbation theory is applied in accurate ab initio calculations of molecular dipole moment, polarisabilities, first hyperpolarisabilities, electric field gradients and nuclear electric shielding tensors in LiH. Their dependence on internuclear separation is also analysed. According to the theoretical investigations, the molecule is characterised by a very high hyperpolarisability, very strong hyperpolarisability gradients and enhanced electronic shielding about the hydrogen nucleus.
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
