Self-consistent field calculations using two-body density functionals for correlation energy component: II. Small molecules

✍ Scribed by Moscard�, F.; P�rez-Jim�nez, Angel J.; Cjuno, J. Am�rico

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 289 KB
• Volume: 19
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199812)19:16<1899::aid-jcc10>3.0.co;2-a

✦ Synopsis

In part I of this series, self-consistent calculations using two-body density functionals for correlation energy were done and applied to atomic systems, giving very good results. We now apply the same scheme to small Ž molecules. The examples studied include diatomic H , Li , B , C , N , O , F , 2 2 2 2 2 2 2 . Ž . HLi, HBe, HB, HF, and HCl as well as polyatomic H O, NH , H O , and O 2 3 2 2 3 molecules at their ground states. The values reported for equilibrium geometries, atomization energies, vibrational frequencies, and dipole moments are compared with experimental and other theoretical calculations, with good agreement in most cases.