The HeHe Coulomb and exchange interaction energy

✍ Scribed by P. Cremaschi; G. Morosi; M. Raimondi; M. Simonetta

• Publisher: Elsevier Science
• Year: 1984
• Tongue: English
• Weight: 395 KB
• Volume: 109
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(84)80340-1

✦ Synopsis

THE He-He COULOMB AND EXCHANGE INTERACTION ENERGY I'. CKEhlASCf-11 I'h Coulomb and cschangc interaction uncrgg be~wccn two hcliun~ atow is calculated. incrcasinp systen~ntimlly the basis WI. by ;1 supcrmolccufnr mcrhod which cscludes the superposition error by using non-ortho~onal orbitols. A: 5.6 bohr an energy hit of 9.69 h is found at the Iiartree-Fock IcveI; for correlated I-ttscfunctions the corrcs~~ondiu~ value is 11.66 K using only s orbitals, 10.70 I; including p orbitals and 10.5s I; sddinz d orbit&.