Accession Number:

AD0627058

Title:

DIFFERENT BANDS FOR DIFFERENT SPINS. III. SOLID ATOMIC HYDROGEN. SOME COMMENTS ON THE AMO METHOD FOR THE GROUND STATE OF THE HYDROGEN MOLECULE,

Descriptive Note:

Corporate Author:

UPPSALA UNIV (SWEDEN) QUANTUM CHEMISTRY GROUP

Personal Author(s):

Report Date:

1965-01-15

Pagination or Media Count:

19.0

Abstract:

The AMO method is applied to a body-centered cubic crystal of hydrogen atoms. All the many-centered integrals are taken into account, and the errors involved in these computations are estimated. To get meaningful results, quite high precision is needed. The results show a minimum in the potential energy curve, which is a little lower than the one obtained by Wigner and Huntington. The minimum occurs at an internuclear distance which is somewhat larger than the one obtained by Wigner and Huntington. A survey is given of some previous work both on solid atomic and solid molecular hydrogen. The possible implications of such calculations for planetary physics are also pointed out. A study was also made of the AMO method as applied to H2 for small internuclear distances. The AMO method was combined with a systematic scaling procedure, which is essential for small internuclear distances. The results show that the AMO method yields a lower energy than the MO method for all internuclear distances, provided that the total function is an eigenfunction of the total spin operator. Further some comments are made concerning the construction of AMOs from different kinds of MOs. Author

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Solid State Physics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE