Vibrational frequencies of small metal clusters. The beryllium tetramer

Conference · Wed May 01 04:00:00 EDT 1985

OSTI ID:5264809

Murphy, R; Schaefer, III, H F

The structure and harmonic vibrational frequencies of Be/sub 4/ have been predicted using ab initio molecular electronic structure theory. A better than double zeta plus polarization (DZ+P) basis set was used in conjunction with self-consistent-field (SCF) and configuration interaction (CI) methods. The predicted frequencies (SCF followed by CI in parentheses) are a/sub 1/ 651 (680), t/sub 2/ 576 (589), and e 489 (487) cm/sup -1/, respectively. 31 refs., 2 tabs.

• Research Organization: Lawrence Berkeley Lab., CA (USA)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5264809
• Report Number(s): LBL-19875; CONF-841276-1; ON: DE85016632
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALINE EARTH METALS
BEAMS
BERYLLIUM
CLUSTER BEAMS
CONFIGURATION INTERACTION
DATA
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
EXCITED STATES
INFORMATION
METALS
MOLECULAR STRUCTURE
NUMERICAL DATA
SELF-CONSISTENT FIELD
THEORETICAL DATA
VIBRATIONAL STATES