Second-order optical properties and van der Waals coefficients of atoms and molecules in the random phase approximation

✍ Scribed by Patrick H.S. Martin; W.H. Henneker; Vincent McKoy

• Publisher: Elsevier Science
• Year: 1974
• Tongue: English
• Weight: 379 KB
• Volume: 27
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(74)80442-2

✦ Synopsis

An FWA calcubrion and a direct ium over slates is used to calculate second-order optical properries and van der Waalr coefficients. A basis set expansion fechnique is used and no conIinuu.m-:ike functions are included in the basis. However, unlike other methods we do not force the basis funclions 10 satisfy any sum-rule consrraints but rather rhe formalism (RPA) is such fhat rhe Thomas-Reiche-Kuhn sum rule is satisfied exactly. Central atrention is paid to the dynamic polarizabilily from which most of the other properlies are derived. Sample results are shown for helium and molecular hydrogen. Agreement with experiment and other theoretical approaches is good and the practicality of our method suggests its application to larger molecular sys[ems and other properties.