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首页> 外文期刊>Chemistry: A European journal >Like (CO)_4, Do (CS)_4 and (CSe)_4 have a triplet ground state?
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Like (CO)_4, Do (CS)_4 and (CSe)_4 have a triplet ground state?

机译：像（CO）_4一样，（CS）_4和（CSe）_4是否具有三重态基态？

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摘要

Cyclobutane-1,2,3,4-tetraone, (CO)_4, was computationally predicted and, subsequently, experimentally confirmed to have a triplet ground state, in which a b_(2g) σMO and an a_(2u) πMO were each singly occupied. In contrast, the (U)CCSD(T) calculations reported herein found that cyclobutane-1,2,3,4-tetrathione, (CS)_4, and cyclobutane-1,2,3,4-tetraselenone, (CSe)_4, both had singlet ground states, in which the b_(2g) σMO was doubly occupied and the a _(2u) πMO was empty. Our calculations showed that both the longer C=X distances and smaller coefficients on the carbon atoms in the b_(2g) and a_(2u)MOs of (CS)_4 and (CSe)_4 contributed to the difference between the ground states of these two molecules and the ground state of (CO)_4. An experimental test of the prediction of a singlet ground state for (CS)_4 is proposed. Triple threat: (CO)_4 has a triplet ground state, in which a b_(2g) σMO and an a _(2u) πMO are singly occupied. (U)CCSD(T) calculations found that (CS)_4 and (CSe)_4 both have singlet ground states, in which the b_(2g) σMO is doubly occupied and the a_(2u) πMO is empty. Both the longer C=X distances and smaller coefficients on the C atoms in the MOs of (CS)_4 and (CSe)_4 contribute to the difference between the ground states of these molecules.
机译：通过计算预测了环丁烷-1,2,3,4-四酮（CO）_4，随后通过实验证实其具有三重态基态，其中b_（2g）σMO和a_（2u）πMO分别为单身。相反，本文报道的（U）CCSD（T）计算发现，环丁烷-1,2,3,4-四硫酮（CS）_4和环丁烷1,2,3,4-四硒烯（CSe）_4 ，都具有单重态基态，其中b_（2g）σMO被双重占据，而a _（2u）πMO为空。我们的计算表明，（CS）_4和（CSe）_4的b_（2g）和a_（2u）MOs中碳原子上较长的C = X距离和较小的碳原子系数均导致了这些基态之间的差异两个分子和（CO）_4的基态。提出了针对（CS）_4的单重态预测的实验测试。三重威胁：（CO）_4具有三重态基态，其中b_（2g）σMO和a _（2u）πMO被单独占据。 （U）CCSD（T）计算发现（CS）_4和（CSe）_4都具有单重态，其中b_（2g）σMO被双重占据，而a_（2u）πMO为空。 （CS）_4和（CSe）_4的MO中的C原子上较长的C = X距离和较小的系数都有助于这些分子的基态之间的差异。

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