ELECTRON-SPIN-RESONANCE AND GROUND-STATES OF THE BORON AND ALUMINUM TRIMERS

被引:42
作者
HAMRICK, YM [1 ]
VANZEE, RJ [1 ]
WELTNER, W [1 ]
机构
[1] UNIV FLORIDA,CTR PHYS CHEM,GAINESVILLE,FL 32611
关键词
D O I
10.1063/1.462132
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Electron-spin-resonance (ESR) spectra of B-11(3)(i = 3/2) in neon, argon, and krypton, B-10(3)(i = 3) in argon, and Al-27(3)(i = 5/2) in argon, krypton, and methane matrices at 3-30 K indicate that both trimers contain one unpaired electron (S = 1/2) and three equivalent nuclei (D3h symmetry). The derived hyperfine (hf) parameters for B-11(3) in argon are isotropic \A parallel-to\ = \A(l)\ = 130 MHz, yielding about 15% s character in the wave function of the unpaired spin. Rotation of B3 in the matrices, causing spin relaxation and consequent linewidth variation as a function of M(I), also causes the anisotropic hf contributions to average to zero. Some hf anisotropy was observed for Al-27(3) in solid argon \A parallel-to\ = 109, \A(l)\ = 100 MHz and varied with the matrix gas, indicating some hindering of free rotation. The derived s character for Al3 in its ground state is approximately 8%. It is concluded that both trimers have 2A1' ground states, in agreement with ab initio theory and, in the case of Al3, with the Stern-Gerlach experiment of Cox et al.
引用
收藏
页码:1767 / 1775
页数:9
相关论文
共 69 条
[1]   ELECTRONIC QUENCHING OF AL AND GA ATOMS ISOLATED IN RARE-GAS MATRICES [J].
AMMETER, JH ;
SCHLOSNA.DC .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (09) :4784-4820
[2]   ESR LINEWIDTHS IN SOLUTION .2. ANALYSIS OF SPIN-ROTATIONAL RELAXATION DATA [J].
ATKINS, PW ;
KIVELSON, D .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (01) :169-&
[3]  
AYSCOUGH PB, 1967, ELECTRON SPIN RESONA
[4]   THE ELECTRONIC STATES OF AL-3 [J].
BASCH, H .
CHEMICAL PHYSICS LETTERS, 1987, 136 (3-4) :289-293
[5]   SMALL AL CLUSTERS .1. THE EFFECT OF BASIS SET AND CORRELATION ON THE GEOMETRY OF SMALL AL CLUSTERS [J].
BAUSCHLICHER, CW ;
PETTERSSON, LGM .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (04) :2198-2204
[6]  
BOWLES RS, 1983, J MOL CATAL, V20, P279
[7]  
Bunker P. R., 2006, MOL SYMMETRY SPECTRO
[8]   ALUMINUM CLUSTERS - MAGNETIC-PROPERTIES [J].
COX, DM ;
TREVOR, DJ ;
WHETTEN, RL ;
ROHLFING, EA ;
KALDOR, A .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4651-4656
[9]   VIBRONIC STRUCTURE OF THE LI3 GROUND-STATE [J].
DUGOURD, P ;
CHEVALEYRE, J ;
BROYER, M ;
WOLF, JP ;
WOSTE, L .
CHEMICAL PHYSICS LETTERS, 1990, 175 (06) :555-560
[10]   LINE WIDTHS AND FREQUENCY SHIFTS IN ELECTRON SPIN RESONANCE SPECTRA [J].
FRAENKEL, GK .
JOURNAL OF PHYSICAL CHEMISTRY, 1967, 71 (01) :139-+