In harmonic approximation,the vibrationally resolved S1?S0 electronic absorption and emission spectra of 7,8-benzoquinoline were simulated using the Franck-Condon approximation including the Herzberg-Teller and Duschi...In harmonic approximation,the vibrationally resolved S1?S0 electronic absorption and emission spectra of 7,8-benzoquinoline were simulated using the Franck-Condon approximation including the Herzberg-Teller and Duschinsky effects,and the results reproduced the experimental spectra very well.Our calculations show that the Herzberg-Teller effect and the Duschinsky mixing play key role in simulating correctly the weak or forbidden transition like the S1?S0 bands of 7,8-benzoquinoline,especially the former.Based on the present theoretical results,we tentatively assigned a few bands which were not unambiguously marked in the experimental spectra.Comparing the vibrationally resolved electronic spectra of 7,8-benzoquinoline with that of phenanthrene simulated in the previous study,the increased vibronic activity of 7,8-benzoquinoline is due to the symmetry break,which is caused by the introduction of N-heteroatom into the aromatic ring of phenanthrene.展开更多
The energy loss spectrum of the molecular nitrogen in the energy region 12 -14 eV has been measured at 300 eV impact energy and in the range of scattering angles of 2.75℃- 10.25℃. The differential cross sections and...The energy loss spectrum of the molecular nitrogen in the energy region 12 -14 eV has been measured at 300 eV impact energy and in the range of scattering angles of 2.75℃- 10.25℃. The differential cross sections and generalized oscillator strengths have been determined for individual vibronic excitation band (v’ = 1 - 4) of b1Пu from the ground state of N2 and the absolute optical oscillator strengths have also been obtained by taking the limit of K→ 0. Results have been compared with experimental data and theoretical calculations previously published.展开更多
基金supported by the National Natural Science Foundation of China(91741105)Chongqing Municipal Natural Science Foundation(cstc2018jcyj AX0625)
文摘In harmonic approximation,the vibrationally resolved S1?S0 electronic absorption and emission spectra of 7,8-benzoquinoline were simulated using the Franck-Condon approximation including the Herzberg-Teller and Duschinsky effects,and the results reproduced the experimental spectra very well.Our calculations show that the Herzberg-Teller effect and the Duschinsky mixing play key role in simulating correctly the weak or forbidden transition like the S1?S0 bands of 7,8-benzoquinoline,especially the former.Based on the present theoretical results,we tentatively assigned a few bands which were not unambiguously marked in the experimental spectra.Comparing the vibrationally resolved electronic spectra of 7,8-benzoquinoline with that of phenanthrene simulated in the previous study,the increased vibronic activity of 7,8-benzoquinoline is due to the symmetry break,which is caused by the introduction of N-heteroatom into the aromatic ring of phenanthrene.
基金Project partially supported by the Ministry of Education,Science and Culture of Japan and the National Natural Science Foundation of China.
文摘The energy loss spectrum of the molecular nitrogen in the energy region 12 -14 eV has been measured at 300 eV impact energy and in the range of scattering angles of 2.75℃- 10.25℃. The differential cross sections and generalized oscillator strengths have been determined for individual vibronic excitation band (v’ = 1 - 4) of b1Пu from the ground state of N2 and the absolute optical oscillator strengths have also been obtained by taking the limit of K→ 0. Results have been compared with experimental data and theoretical calculations previously published.
