Binding energies of germanium clusters, Ge-n (n=2-5)

被引:55
作者
Deutsch, PW
Curtiss, LA
Blaudeau, JP
机构
[1] ARGONNE NATL LAB,DIV CHEM TECHNOL,ARGONNE,IL 60439
[2] ARGONNE NATL LAB,DIV SCI MAT,ARGONNE,IL 60439
关键词
D O I
10.1016/S0009-2614(97)00398-9
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
Gaussian-2 (G2) theory for third-row non-transition elements is used to calculate energies of germanium clusters, Ge-n (n = 2-5). The G2 energies are used to derive accurate binding energies for the clusters. The results for Ge-2 and Ge-3 are in agreement with experiment while there is some disagreement for Ge-4 and Ge-5. The binding energies are also calculated using the B3LYP density functional method with the 6-311 + G(3df,2p) basis set and compared with the G2 results and experiment.
引用
收藏
页码:413 / 418
页数:6
相关论文
共 35 条
[1]   CAS SCF/CI CALCULATIONS OF LOW-LYING STATES AND POTENTIAL-ENERGY SURFACES OF SI3 [J].
BALASUBRAMANIAN, K .
CHEMICAL PHYSICS LETTERS, 1986, 125 (04) :400-406
[2]   SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES OF HEAVY P-BLOCK DIMERS AND TRIMERS [J].
BALASUBRAMANIAN, K .
CHEMICAL REVIEWS, 1990, 90 (01) :93-167
[3]   RELATIVISTIC QUANTUM CALCULATIONS OF SPECTROSCOPIC PROPERTIES OF GE2 [J].
BALASUBRAMANIAN, K .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1987, 123 (01) :228-236
[4]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[5]   COMPACT CONTRACTED BASIS-SETS FOR 3RD-ROW ATOMS - GA-KR [J].
BINNING, RC ;
CURTISS, LA .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (10) :1206-1216
[6]  
Blaudeau JP, 1997, INT J QUANTUM CHEM, V61, P943, DOI 10.1002/(SICI)1097-461X(1997)61:6<943::AID-QUA7>3.0.CO
[7]  
2-W
[8]   BINDING-ENERGIES AND ELECTRON-AFFINITIES OF SMALL SILICON CLUSTERS (N = 2-5) [J].
CURTISS, LA ;
DEUTSCH, PW ;
RAGHAVACHARI, K .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) :6868-6872
[9]   VALIDITY OF ADDITIVITY APPROXIMATIONS USED IN GAUSSIAN-2 THEORY [J].
CURTISS, LA ;
CARPENTER, JE ;
RAGHAVACHARI, K ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (12) :9030-9034
[10]   GAUSSIAN-2 THEORY USING REDUCED MOLLER-PLESSET ORDERS [J].
CURTISS, LA ;
RAGHAVACHARI, K ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1293-1298