A CCSD(T)-R12 study of the ten-electron systems Ne, F-, HF, H2O, NH3, NH4+ and CH4

被引:47
作者
Muller, H [1 ]
Kutzelnigg, W [1 ]
Noga, J [1 ]
机构
[1] SLOVAK ACAD SCI, INST INORGAN CHEM, SK-84236 BRATISLAVA, SLOVAKIA
关键词
D O I
10.1080/00268979709482125
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
Explicitly correlated coupled-cluster methods with linear r(ij) terms up to the CCSD(T)-R12 method are applied to the ground states of the Ne atom, the F-ion and the molecules HF, H2O, NH3, NH4+, CH4 in their equilibrium geometries, and to NH3 also in its planar conformer. Results close to the basis set limit are obtained on MP2, MP3, MP4, CCSD, CCSD[T] and CCSD(T) level. The CCSD(T)-R12 results for the total energy agree with the estimated experimental non-relativistic energies within the limits of accuracy of the latter.
引用
收藏
页码:535 / 546
页数:12
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