Premium
Potential curves of the Be 2 molecule in cylinder‐like cavities
Author(s) -
Bogomolova A. Yu.,
Ermilov A. Yu.,
Scherbinin A. V.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20183
Subject(s) - beryllium , atomic physics , basis set , chemistry , potential energy , valence (chemistry) , molecule , molecular physics , atom (system on chip) , basis (linear algebra) , rydberg formula , cylinder , electronic structure , physics , quantum mechanics , computational chemistry , ionization , geometry , mathematics , organic chemistry , computer science , embedded system , ion
Spatial confinement effects on the energy states of the beryllium atom and the electronic states of the beryllium dimer molecule are studied. Confinement effects are modeled by systems of point charges. Electronic structure calculations are carried out on the basis of the frozen core full configuration interaction method. Atomic states are treated within the even‐tempered basis set 17s13p9d consisting of 110 primitive Gaussians. The valence and the Rydberg states of the spherically confined Be atom exhibit different behavior under the compression. Inversions of the atomic terms are discussed. The potential energy curves of the cylindrically confined Be 2 molecule are calculated within the cc‐pVTZ basis set. The employed cylindrical point charge environment model is shown to introduce significant end effects which are diminishing as the length of the cylinder increases. In very short tubes the above end effects may introduce additional changes into the molecular energy level picture. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004