General applicability of a big molecule Gaussian SCF/CI program for calculations of excited metastables and of negative ion bound states and resonances. I. Stabilization method: H/sup -/
In order to attempt to calculate the possible stability or instability of some exotic metastable singly negative or doubly negative ions, the applicability of a large general big polyatomic molecule Gaussian program for the stabilization method was explored. The preliminary analysis indicates that it apparently would be straightforward to multiply the matrix elements by e/sup-2i..cap alpha../ or e/sup -i..cap alpha../ at the same time the integrals were being transformed from integrals over atomic basis funcions to integrals over atomic or molecular orbitals. Such an addition of complex scaling to the large molecule programs would appear to open up a new dimension in calculations of bound and resonant states of atoms and molecules even large molecules. 31 references. (JFP)
- Research Organization:
- Johns Hopkins Univ., Baltimore, MD
- OSTI ID:
- 6387606
- Journal Information:
- Int. J. Quant. Chem.; (United States), Vol. 14:4
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ANIONS
BOUND STATE
HYDROGEN IONS 1 MINUS
ENERGY LEVELS
STABILITY
MOLECULES
METASTABLE STATES
EXCITED STATES
GAUSS FUNCTION
RESONANCE
S CODES
SELF-CONSISTENT FIELD
CHARGED PARTICLES
COMPUTER CODES
FUNCTIONS
HYDROGEN IONS
IONS
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory