In this paper, we have applied the Lie algebraic model to nano-bio molecules to determine the vibrational spectra of different stretching and bending vibrational modes. The determined vibrational energy levels by the ...In this paper, we have applied the Lie algebraic model to nano-bio molecules to determine the vibrational spectra of different stretching and bending vibrational modes. The determined vibrational energy levels by the Lie algebraic model are compared with the experimental data. The results from the theoretical mode[ are consistent with the experimental data. The vibrational energy levels are clustering in the excited states.展开更多
An improved U（2） algebraic model is introduced to study the stretching and bending vibrational spectra of methane and its isotopomers.The algebraic model with fewer parameters reproduces the experimental spectra wit...An improved U（2） algebraic model is introduced to study the stretching and bending vibrational spectra of methane and its isotopomers.The algebraic model with fewer parameters reproduces the experimental spectra with good precision.Moreover,the obtained parameters describe well the correct behavior of isotopic substitution.It is shown that the Fermi resonance leads to a very fast intramolecular vibrational redistribution among stretches and bends.展开更多
Vibrational transition spectra of H2＋ in an ultra-strong magnetic field are determined. The validity of Born- Oppenheimer approximation is analyzed based on one-center method and B-spline basis sets. It is shown that...Vibrational transition spectra of H2＋ in an ultra-strong magnetic field are determined. The validity of Born- Oppenheimer approximation is analyzed based on one-center method and B-spline basis sets. It is shown that Born- Oppenheimer approximation is reliable for the investigation on the ground state and low excited states of H2＋ subjected to the strong magnetic field. Furthermore, it is found that the vibrational transition spectra from lσg, lπu, and 1δg states lie in infrared, visible, and ultraviolet ranges with increasing magnetic field strength.展开更多
Raman spectra of amorphous carbon nitride films （a-C：N） resemble those of typical amorphous carbon （a-C）, and no specific features in the spectra are shown due to N doping. The present work provides a correlation...Raman spectra of amorphous carbon nitride films （a-C：N） resemble those of typical amorphous carbon （a-C）, and no specific features in the spectra are shown due to N doping. The present work provides a correlation between the microstructure and vibrational properties of a-C：N films from first principles. The six periodic model structures of 64 atoms with various mass densities and nitrogen contents are generated by the liquid-quench method using Car-Parinello molecular dynamics. By using Raman coupling tensors calculated with the finite electric field method, Raman spectra are obtained. The calculated results show that the vibrations of C=N could directly contribute to the Raman spectrum. The similarity of the Raman line shapes of N-doped and N-free amorphous carbons is due to the overlapping of C=N and C=C vibration bands. In addition, the origin of characteristic Raman peaks is also given.展开更多
We execute the density functional theory(DFT) and time-dependent density functional theory(TDDFT) approaches to make a detailed exploration about excited state luminescent properties as well as excited state intramole...We execute the density functional theory(DFT) and time-dependent density functional theory(TDDFT) approaches to make a detailed exploration about excited state luminescent properties as well as excited state intramolecular proton transfer(ESIPT) mechanism for the novel 2,6-dimethyl phenyl(DMP-HBT-py) system. Firstly, we check and confirm the formation and stabilization of hydrogen bonding interaction for DMP-HBT-py. Via optimized geometrical parameters of primary chemical bond and infrared(IR) spectra, we find O–H··· N hydrogen bond of DMP-HBT-py should be strengthened in S1 state. Insights into frontier molecular orbitals(MOs) analyses, we infer charge redistribution and charge transfer(ICT)phenomena motivate ESIPT trend. Via probing into potential energy curves(PECs) in related electronic states, we come up with the ultrafast ESIPT behavior due to low potential barrier. Furthermore, we search the reaction transition state(TS)structure, the ultrafast ESIPT behavior and mechanism of DMP-HBT-py compound can be re-confirmed. We sincerely wish this work could play roles in further developing novel applications based on DMP-HBT-py compound and in promoting efficient solid emitters in OLEDs in future.展开更多
文摘In this paper, we have applied the Lie algebraic model to nano-bio molecules to determine the vibrational spectra of different stretching and bending vibrational modes. The determined vibrational energy levels by the Lie algebraic model are compared with the experimental data. The results from the theoretical mode[ are consistent with the experimental data. The vibrational energy levels are clustering in the excited states.
基金Project supported by the National Natural Science Foundation of China (Grant No. 11174099)
文摘An improved U（2） algebraic model is introduced to study the stretching and bending vibrational spectra of methane and its isotopomers.The algebraic model with fewer parameters reproduces the experimental spectra with good precision.Moreover,the obtained parameters describe well the correct behavior of isotopic substitution.It is shown that the Fermi resonance leads to a very fast intramolecular vibrational redistribution among stretches and bends.
基金Supported by the National Basic Research Program of China (Grant No. 2010CB832803)
文摘Vibrational transition spectra of H2＋ in an ultra-strong magnetic field are determined. The validity of Born- Oppenheimer approximation is analyzed based on one-center method and B-spline basis sets. It is shown that Born- Oppenheimer approximation is reliable for the investigation on the ground state and low excited states of H2＋ subjected to the strong magnetic field. Furthermore, it is found that the vibrational transition spectra from lσg, lπu, and 1δg states lie in infrared, visible, and ultraviolet ranges with increasing magnetic field strength.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 11074061 and 50972031)the Natural Science Foundation for Youth of Heilongjiang Province of China (Grant No. QC2010006)+1 种基金the Science and Technology Plan of Heilongjiang Provincial Education Department, China (Grant No. 12511163)the Foundation for Young Key Scholars of Harbin Normal University, China (Grant No. 11KXQ-08)
文摘Raman spectra of amorphous carbon nitride films （a-C：N） resemble those of typical amorphous carbon （a-C）, and no specific features in the spectra are shown due to N doping. The present work provides a correlation between the microstructure and vibrational properties of a-C：N films from first principles. The six periodic model structures of 64 atoms with various mass densities and nitrogen contents are generated by the liquid-quench method using Car-Parinello molecular dynamics. By using Raman coupling tensors calculated with the finite electric field method, Raman spectra are obtained. The calculated results show that the vibrations of C=N could directly contribute to the Raman spectrum. The similarity of the Raman line shapes of N-doped and N-free amorphous carbons is due to the overlapping of C=N and C=C vibration bands. In addition, the origin of characteristic Raman peaks is also given.
基金Project supported by the Science and Technology Research Project of Henan Province, China (Grant No. 172102210391)the Higher Vocational School Program for Key Teachers from Department of Education of Henan Province, China (Grant No. 2019GZGG042)。
文摘We execute the density functional theory(DFT) and time-dependent density functional theory(TDDFT) approaches to make a detailed exploration about excited state luminescent properties as well as excited state intramolecular proton transfer(ESIPT) mechanism for the novel 2,6-dimethyl phenyl(DMP-HBT-py) system. Firstly, we check and confirm the formation and stabilization of hydrogen bonding interaction for DMP-HBT-py. Via optimized geometrical parameters of primary chemical bond and infrared(IR) spectra, we find O–H··· N hydrogen bond of DMP-HBT-py should be strengthened in S1 state. Insights into frontier molecular orbitals(MOs) analyses, we infer charge redistribution and charge transfer(ICT)phenomena motivate ESIPT trend. Via probing into potential energy curves(PECs) in related electronic states, we come up with the ultrafast ESIPT behavior due to low potential barrier. Furthermore, we search the reaction transition state(TS)structure, the ultrafast ESIPT behavior and mechanism of DMP-HBT-py compound can be re-confirmed. We sincerely wish this work could play roles in further developing novel applications based on DMP-HBT-py compound and in promoting efficient solid emitters in OLEDs in future.
