RELATIVISTIC AND ELECTRON-CORRELATION CONTRIBUTIONS IN ATOMIC AND MOLECULAR-PROPERTIES - BENCHMARK CALCULATIONS ON AU AND AU2

被引:89
作者
SCHWERDTFEGER, P [1 ]
机构
[1] AUSTRALIAN NATL UNIV, RES SCH CHEM, CANBERRA, ACT 2601, AUSTRALIA
关键词
D O I
10.1016/0009-2614(91)90409-3
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
Multi-electron adjusted relativistic and nonrelativistic pseudopotential QCISD(T) calculations on Au and Au2 using rather large basis sets have been carried out in order to obtain accurate values for relativistic changes in atomic and molecular properties. The relativistically derived results are in good agreement with experimental values. At the correlated level, the relativistic changes are predicted as follows (a minus sign denotes a relativistic increase): Au ionization potential -2.01 eV, Au electron affinity -1.07 eV, Au2 bond distance 0.25 angstrom, Au2 force constant -1.0 mdyn/angstrom, Au2 dissociation energy -86 kJ/mol.
引用
收藏
页码:457 / 463
页数:7
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