Beryllium Dimer-Caught in the Act of Bonding

被引:192
作者
Merritt, Jeremy M. [1 ]
Bondybey, Vladimir E. [2 ]
Heaven, Michael C. [1 ]
机构
[1] Emory Univ, Dept Chem, Atlanta, GA 30322 USA
[2] Tech Univ Munich, D-8046 Garching, Germany
关键词
GROUND-STATE; CONFIGURATION-INTERACTION; SPECTROSCOPIC CONSTANTS; MOLECULAR-STRUCTURE; POTENTIAL CURVES; BINDING-ENERGY; BE-2; ATOMS;
D O I
10.1126/science.1174326
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
The beryllium dimer is a deceptively simple molecule that, in spite of having only eight electrons, poses difficult challenges for ab initio quantum chemical methods. More than 100 theoretical investigations of the beryllium dimer have been published, reporting a wide range of bond lengths and dissociation energies. In contrast, there have been only a handful of experimental studies that provide data against which these models could be tested. Ultimately, the uncertain extrapolation behavior associated with the available data has prevented quantitative comparisons with theory. In our experiment, we resolve this issue by recording and analyzing spectra that sample all the bound vibrational levels of the beryllium dimer molecule's electronic ground state. After more than 70 years of research on this problem, the experimental data and theoretical models for the dimer are finally reconciled.
引用
收藏
页码:1548 / 1551
页数:4
相关论文
共 30 条
[1]   Valence forces in lithium and beryllium [J].
Bartlett, JH ;
Furry, WH .
PHYSICAL REVIEW, 1931, 38 (09) :1615-1622
[2]   THEORETICAL CALCULATION OF POTENTIAL CURVES OF BE2 MOLECULE [J].
BENDER, CF ;
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (12) :4972-&
[3]   ELECTRONIC-STRUCTURE AND BONDING OF BE2 [J].
BONDYBEY, VE .
CHEMICAL PHYSICS LETTERS, 1984, 109 (05) :436-441
[4]   LASER-INDUCED FLUORESCENCE AND BONDING OF METAL DIMERS [J].
BONDYBEY, VE .
SCIENCE, 1985, 227 (4683) :125-131
[5]   LASER VAPORIZATION OF BERYLLIUM - GAS-PHASE SPECTRUM AND MOLECULAR-POTENTIAL OF BE2 [J].
BONDYBEY, VE ;
ENGLISH, JH .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (01) :568-570
[6]   OPTICAL-SPECTRA OF BE ATOMS AND BE2 MOLECULES IN RARE-GAS MATRICES [J].
BROM, JM ;
HEWETT, WD ;
WELTNER, W .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (08) :3122-3130
[7]   On Relativistic Effects in Ground State Potential Curves of Zn2, Cd2, and Hg2 Dimers. A CCSD(T) Study [J].
Bucinsky, Lukas ;
Biskupic, Stanislav ;
Ilcin, Michal ;
Lukes, Vladimir ;
Laurinc, Viliam .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 30 (01) :65-74
[8]   Valence ab initio calculation of the potential-energy curves for the Ca2 dimer [J].
Czuchaj, E ;
Krosnicki, M ;
Stoll, H .
THEORETICAL CHEMISTRY ACCOUNTS, 2003, 110 (01) :28-33
[9]   Ab initio calculations for the potential curves and spin-orbit coupling of Mg2 [J].
Czuchaj, E ;
Krosnicki, M ;
Stoll, H .
THEORETICAL CHEMISTRY ACCOUNTS, 2001, 107 (01) :27-32
[10]   A one billion determinant full CI benchmark on the Cray T3D [J].
Evangelisti, S ;
Bendazzoli, GL ;
Ansaloni, R ;
Duri, F ;
Rossi, E .
CHEMICAL PHYSICS LETTERS, 1996, 252 (5-6) :437-446