Accession Number:

ADA278832

Title:

New Anionic States of the Lithium Trimer

Descriptive Note:

Technical rept.

Corporate Author:

UTAH UNIV SALT LAKE CITY DEPT OF CHEMISTRY

Personal Author(s):

• Gutowski, Maciej
• Simons, Jack

Report Date:

1994-04-22

Pagination or Media Count:

38.0

Abstract:

Anionic states of Li3 were studied theoretically using a full-valence complete active space CAS self-consistent field SCF approach to explore their potential energy surfaces followed by quadratic configuration interaction QCI with single, double, and approximate triple excitations SDT calculations to more accurately determine relative energies and electron detachment energies. In addition to the known 1 sigma g state, one triplet 3A2 and two quintet 5Al and 5A2 states were found to be relatively low-lying and electronically and geometrically stable in D3h geometries. All of these states remain electronically stable in C2v and D infinity h geometries. Hence, they are amenable to photoelectron spectroscopy detection. Preliminary CAS SCF results for the valence isoelectronic Na3- are also reported.

Descriptors:

• *LITHIUM
• *ANIONS
• DETECTION
• SPECTROSCOPY
• QUANTUM CHEMISTRY
• INTERACTIONS
• ELECTRONS
• CONFIGURATIONS
• PHOTOELECTRONS
• ALKALI METALS
• POTENTIAL ENERGY
• VALENCE
• ELECTRONIC STATES
• POLYMERS
• EXCITATION
• ENERGY
• SURFACES

Subject Categories:

• Inorganic Chemistry
• Physical Chemistry
• Polymer Chemistry
• Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE