A study of some unusual hydrides:: BeH2, BeH+6 and SH6

被引:24
作者
Hinze, J [1 ]
Friedrich, O [1 ]
Sundermann, A [1 ]
机构
[1] Univ Bielefeld, Fak Chem, D-33615 Bielefeld, Germany
关键词
D O I
10.1080/00268979909483007
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
Standard ab initio methods are used to characterize some types of hydride, BeH2, BeH2+ and SH6, which have not been studied extensively either experimentally or theoretically. BeH2+ is an example where the equilibrium structure of an AB(2) system exhibits symmetry breaking, i.e., the two AB bonds are different lengths. The SH6 molecule is not yet known experimentally. Though thermodynamically unstable, it is predicted to be kinetically stable, since the barrier to dissociation is found to be more than 200 kJ mol(-1). If it could be synthesized, it could become a potentially valuable hydrogen carrier system.
引用
收藏
页码:711 / 718
页数:8
相关论文
共 39 条
[1]   AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .4. A STUDY OF MOLECULES BEH2, BE2H4 AND BE3H6 [J].
AHLRICHS, R .
THEORETICA CHIMICA ACTA, 1970, 17 (05) :348-&
[2]   SYNTHESIS AND CHARACTERIZATION OF HEXAMETHYLTELLURIUM(VI) [J].
AHMED, L ;
MORRISON, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (20) :7411-7413
[3]   A TEST OF MULTICONFIGURATIONAL COUPLED-CLUSTER THEORY ON BE(S1)+H-2(X1-SIGMA-G+)-]BEH2(1A1) [J].
BANERJEE, A ;
SIMONS, J .
CHEMICAL PHYSICS, 1983, 81 (03) :297-302
[4]   MULTICONFIGURATION COUPLED-CLUSTER CALCULATIONS FOR EXCITED ELECTRONIC STATES - APPLICATIONS TO MODEL SYSTEMS [J].
BANERJEE, A ;
SIMONS, J .
CHEMICAL PHYSICS, 1984, 87 (02) :215-221
[5]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[6]   THE H-3 POTENTIAL SURFACE REVISITED [J].
BLOMBERG, MRA ;
LIU, B .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :1050-1051
[8]  
ENGELBRECHT L, 1983, ENERGY STORAGE REDIS, P219
[9]   ABINITIO STUDIES OF MOLECULAR-STRUCTURES AND ENERGETICS .2. ENERGIES AND STABILITIES OF PHN, SHN, AND CLHN COMPOUNDS [J].
EWIG, CS ;
VANWAZER, JR .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (05) :1552-1558
[10]   A MULTI-CONFIGURATION REFERENCE CEPA METHOD BASED ON PAIR NATURAL ORBITALS [J].
FINK, R ;
STAEMMLER, V .
THEORETICA CHIMICA ACTA, 1993, 87 (1-2) :129-145