We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted m...We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.展开更多
The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction spac...The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction space. Although all Bω bases generate the same CI space, the corresponding configurations of each Bω base have distinct quantum-mechanical information contents. In previous works, we have introduced a multi-reference configuration interaction method, based on the multiple extremes of the Hartree-Fock problem. This method was applied to calculate the permanent electrical dipole and quadrupole moments of some small molecules using minimal and double, triple and polarized double-zeta bases. In all cases were possible, using a reduced number of configurations, to obtain dipole and quadrupole moments in close agreement with the experimental values and energies without compromising the energy of the state function. These results show the positive effect of the use of the multi-reference Hartree-Fock bases that allowed a better extraction of quantum mechanical information from the several Bω bases. But to extend these ideas for larger systems and atomic bases, it is necessary to develop criteria to build the multireference Hartree-Fock bases. In this project, we are beginning a study of the non-uniform distribution of quantum-mechanical information content of the Bω bases, searching identify the factors that allowed obtain the good results cited展开更多
The Lean Blowout(LBO)limit is crucial for the aircraft engines.The semi-empirical(such as Lefebvre’s LBO model and Flame Volume(FV)model),numerical and hybrid methods are widely utilized for the LBO limit quick predi...The Lean Blowout(LBO)limit is crucial for the aircraft engines.The semi-empirical(such as Lefebvre’s LBO model and Flame Volume(FV)model),numerical and hybrid methods are widely utilized for the LBO limit quick prediction.An innovative hybrid method based on the FV concept is proposed.This method can be classified as a semi-empirical/physical based hybrid prediction method.In this hybrid method,it is assumed that the flame volume varies nearly linearly with the fuel/air ratio near the LBO.The flame volume is obtained directly by the numerical simulation using the threshold value of the visible flame boundary as 900 K.Then the final LBO limits is determined by the FV model.On the premise of keeping the good generality of prediction,the hybrid method based on the FV concept can further improve the prediction accuracy.The comparison with the prediction of the existing available methods on fifteen combustors shows that the hybrid method based on the FV concept achieves better prediction accuracy.The prediction uncertainties between the experimental results and the predicted values by the hybrid method based on the FV concept are within about±10%.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 11447148
文摘We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.
文摘The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction space. Although all Bω bases generate the same CI space, the corresponding configurations of each Bω base have distinct quantum-mechanical information contents. In previous works, we have introduced a multi-reference configuration interaction method, based on the multiple extremes of the Hartree-Fock problem. This method was applied to calculate the permanent electrical dipole and quadrupole moments of some small molecules using minimal and double, triple and polarized double-zeta bases. In all cases were possible, using a reduced number of configurations, to obtain dipole and quadrupole moments in close agreement with the experimental values and energies without compromising the energy of the state function. These results show the positive effect of the use of the multi-reference Hartree-Fock bases that allowed a better extraction of quantum mechanical information from the several Bω bases. But to extend these ideas for larger systems and atomic bases, it is necessary to develop criteria to build the multireference Hartree-Fock bases. In this project, we are beginning a study of the non-uniform distribution of quantum-mechanical information content of the Bω bases, searching identify the factors that allowed obtain the good results cited
基金co-supported by National Science and Technology Major Project(No.2017-III-0007-0032)Key Laboratory Fund(No.6142702180306)。
文摘The Lean Blowout(LBO)limit is crucial for the aircraft engines.The semi-empirical(such as Lefebvre’s LBO model and Flame Volume(FV)model),numerical and hybrid methods are widely utilized for the LBO limit quick prediction.An innovative hybrid method based on the FV concept is proposed.This method can be classified as a semi-empirical/physical based hybrid prediction method.In this hybrid method,it is assumed that the flame volume varies nearly linearly with the fuel/air ratio near the LBO.The flame volume is obtained directly by the numerical simulation using the threshold value of the visible flame boundary as 900 K.Then the final LBO limits is determined by the FV model.On the premise of keeping the good generality of prediction,the hybrid method based on the FV concept can further improve the prediction accuracy.The comparison with the prediction of the existing available methods on fifteen combustors shows that the hybrid method based on the FV concept achieves better prediction accuracy.The prediction uncertainties between the experimental results and the predicted values by the hybrid method based on the FV concept are within about±10%.
