We report full-dimensional and fully coupled quantum bound-state calculations of the J=1 intra-and intermolecular rovibrational states of two isotopologues of the hydrogen chloride-water dimer,HClH_(2)O(HH)and DCl-H_(...We report full-dimensional and fully coupled quantum bound-state calculations of the J=1 intra-and intermolecular rovibrational states of two isotopologues of the hydrogen chloride-water dimer,HClH_(2)O(HH)and DCl-H_(2)O(DH).The present study complements our recent theoretical investigations of the J=0 nine-dimensional(9D)vibrational level structure of these and two other H/D isotopologues of this noncovalently bound molecular complex,and employs the same accurate 9D permutation invariant polynomial-neural network potential energy surface.The calculations yield all intramolecular vibrational fundamentals of the HH and DH dimers and the low-energy intermolecular rovibrational states in these intramolecular vibrational manifolds.The results are compared with those of the 9D J=0 calculations of the same dimers.The energy differences between the K=1 and K=0 eigenstates exhibit pronounced variations with the intermolecular rovibrational states,for which a qualitative explanation is provided.展开更多
基金the National Science Foundation for its partial support of this research through the Grants CHE-2054616 and CHE-2054604,respectively。
文摘We report full-dimensional and fully coupled quantum bound-state calculations of the J=1 intra-and intermolecular rovibrational states of two isotopologues of the hydrogen chloride-water dimer,HClH_(2)O(HH)and DCl-H_(2)O(DH).The present study complements our recent theoretical investigations of the J=0 nine-dimensional(9D)vibrational level structure of these and two other H/D isotopologues of this noncovalently bound molecular complex,and employs the same accurate 9D permutation invariant polynomial-neural network potential energy surface.The calculations yield all intramolecular vibrational fundamentals of the HH and DH dimers and the low-energy intermolecular rovibrational states in these intramolecular vibrational manifolds.The results are compared with those of the 9D J=0 calculations of the same dimers.The energy differences between the K=1 and K=0 eigenstates exhibit pronounced variations with the intermolecular rovibrational states,for which a qualitative explanation is provided.
