Polarizabilities and hyperpolarizabilities of methane. The importance of valence charge polarization in polyatomic molecules

✍ Scribed by Shi-yi Liu; Clifford E. Dykstra

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 417 KB
• Volume: 119
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)80444-9

✦ Synopsis

Hartrex-Fock (DHF) theory hds been used with several different basis sels to evaluate the &pole. qundrupole and octupole polanzabiliGes of methane through the second dipole hyperpolanwbility. While [or aloms and cerlam dlatomic molecules. il is well estabhshed that dipole polarizab~lities and possibly other momems dnd polanzabrlrhes can he accurnwly evaluated only with large exrended basis sets. these calculations on mrthanc counrcr the notion thal thrs r~~wremrn~ carries over fully to polyalomics IL was round that what was essenlially a singly polarized valence basis yields very many or the electrical propenles in good agreement uith extended basis se1 results. The r-on for this IS that the polsriwlion or 3 polyalomic molecule is much more a tnnsrer or charge along the molecular skeleton. an mteratomic valence polanwtion. than a polatization or the charge cloud around each const~went atom.