The title complex is widely used as an efficient key component of Ziegler-Natta catalyst for stereospecific polymerization of dienes to produce synthetic rubbers. However, the quantitative structure-activity relations...The title complex is widely used as an efficient key component of Ziegler-Natta catalyst for stereospecific polymerization of dienes to produce synthetic rubbers. However, the quantitative structure-activity relationship（QSAR） of this kind of complexes is still not clear mainly due to the difficulties to obtain their geometric molecular structures through laboratory experiments. An alternative solution is the quantum chemistry calculation in which the comformational population shall be determined. In this study, ten conformers of the title complex were obtained with the function of molecular dynamics conformational search in Gabedit 2.4.8, and their geometry optimization and thermodynamics calculation were made with a Sparkle/PM7 approach in MOPAC 2012. Their Gibbs free energies at 1 atm. and 298.15 K were calculated. Population of the conformers was further calculated out according to the theory of Boltzmann distribution, indicating that one of the ten conformers has a dominant population of 77.13%.展开更多
Distributed quantum computation has gained extensive attention.In this paper,we consider a search problem that includes only one target item in the unordered database.After that,we propose a distributed exact Grover’...Distributed quantum computation has gained extensive attention.In this paper,we consider a search problem that includes only one target item in the unordered database.After that,we propose a distributed exact Grover’s algorithm(DEGA),which decomposes the original search problem into■n/2■parts.Specifically,(i)our algorithm is as exact as the modified version of Grover’s algorithm by Long,which means the theoretical probability of finding the objective state is 100%;(ii)the actual depth of our circuit is 8(n mod 2)+9,which is less than the circuit depths of the original and modified Grover’s algorithms,1+8■π/4√2^(n)■and 9+8■π/4√2^(n)-1/2■,respectively.It only depends on the parity of n,and it is not deepened as n increases;(iii)we provide particular situations of the DEGA on MindQuantum(a quantum software)to demonstrate the practicality and validity of our method.Since our circuit is shallower,it will be more resistant to the depolarization channel noise.展开更多
基金supported by the National Natural Science Foundation of China(No.21476119)
文摘The title complex is widely used as an efficient key component of Ziegler-Natta catalyst for stereospecific polymerization of dienes to produce synthetic rubbers. However, the quantitative structure-activity relationship（QSAR） of this kind of complexes is still not clear mainly due to the difficulties to obtain their geometric molecular structures through laboratory experiments. An alternative solution is the quantum chemistry calculation in which the comformational population shall be determined. In this study, ten conformers of the title complex were obtained with the function of molecular dynamics conformational search in Gabedit 2.4.8, and their geometry optimization and thermodynamics calculation were made with a Sparkle/PM7 approach in MOPAC 2012. Their Gibbs free energies at 1 atm. and 298.15 K were calculated. Population of the conformers was further calculated out according to the theory of Boltzmann distribution, indicating that one of the ten conformers has a dominant population of 77.13%.
基金supported in part by the National Natural Science Foundation of China(Nos.61572532 and 61876195)the Natural Science Foundation of Guangdong Province of China(No.2017B030311011).
文摘Distributed quantum computation has gained extensive attention.In this paper,we consider a search problem that includes only one target item in the unordered database.After that,we propose a distributed exact Grover’s algorithm(DEGA),which decomposes the original search problem into■n/2■parts.Specifically,(i)our algorithm is as exact as the modified version of Grover’s algorithm by Long,which means the theoretical probability of finding the objective state is 100%;(ii)the actual depth of our circuit is 8(n mod 2)+9,which is less than the circuit depths of the original and modified Grover’s algorithms,1+8■π/4√2^(n)■and 9+8■π/4√2^(n)-1/2■,respectively.It only depends on the parity of n,and it is not deepened as n increases;(iii)we provide particular situations of the DEGA on MindQuantum(a quantum software)to demonstrate the practicality and validity of our method.Since our circuit is shallower,it will be more resistant to the depolarization channel noise.
