科研之友
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摘要
The accurate ground-state potential energy surface of lithium monohydroxide (LiOH) has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. Results obtained with the conventional and explicitly correlated coupled-cluster methods were compared. The higher-order electron correlation, scalar relativistic, and adiabatic effects were taken into account. The vibration-rotation energy levels of the LiOH, LiOD, (LiOH)-O-18, and (LiOH)-Li-6 isotopologues were predicted to near %26quot;spectroscopic%26quot; accuracy.
- 出版日期2013-6-21
