期刊
MOLECULAR PHYSICS
卷 102, 期 23-24, 页码 2499-2510出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970412331292894
关键词
-
The second-order Moller Plesset (MP2) correlation energies of the valence shells Of C2H4 and C2H6 (with fixed nuclear coordinates) were computed as accurately as technically feasible. The pair energies for singlet and triplet pairs are reported for localized molecular orbitals. An accuracy of the order of 0.01 mE(h) is achieved for all of the individual pair energies. The best estimates of the total valence-shell MP2 correlation energies Of C2H4 and C2H6 in the chosen geometries are -373.6+/-0.1 and -410.0+/-0.1 mE(h), respectively. In the aug-cc-pVQZ, aug-cc-pV5Z and aug-cc-pV6Z basis sets, 96.2, 98.0 and 98.8% of the these values are recovered, respectively. The percentages are improved to 99.8% by means of spin-adapted two-point extrapolations from the aug-cc-pVQZ and aug-cc-pV5Z results. An extrapolation based on the aug-cc-pV5Z and aug-cc-pV6Z correlation energies yields 99.9%.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据