FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2016093232> ?p ?o ?g. }

• W2016093232 endingPage "563" @default.
• W2016093232 startingPage "550" @default.
• W2016093232 abstract "In this review, we summarize the computationally efficient time‐dependent approaches to calculating the vibronic spectra including one‐photon/two‐photon absorption (OPA/TPA), emission, circular dichroism (CD), and resonance Raman/hyper‐Raman scattering (RRS/RHRS) spectra with inclusion of the mode‐mixing, Frank–Condon (FC) and Herzberg–Teller (HT) effects. At first, a unified dependency of spectral differential cross sections (SDCSs) on a generalized linear polarizability is derived in view of the relationship between SDCSs and the linear or nonlinear polarizabilities. Then, the Green's function technique is adopted to calculate the polarizability to avoid the tedious summation over the large number of vibrational states. To demonstrate the computational accuracy and efficiency, we apply the generalized time‐dependent approaches to calculate the OPA(E)/TPA, RRS, and RHRS spectra of a series of radicals and organic molecules. The computational accuracy is demonstrated by a close comparison between the simulated spectra and the available experimental data. In the spectral calculations, we apply our recently developed analytical energy‐derivative approaches for the excited states within the framework of time‐dependent density functional theory (TDDFT) to calculate the electronic‐structure parameters which enter the expressions of SDCSs, such as the excited‐state geometries, energy gradient, harmonic vibrational frequencies, the geometrical derivatives of transition dipole moments, and so forth. It is found that the integrated approach which combines the time‐dependent approach to SDCSs with the analytical energy‐derivative approaches for TDDFT excited‐state structure parameters breaks the bottlenecks of vibronic spectroscopy calculation down. © 2014 Wiley Periodicals, Inc." @default.
• W2016093232 created "2016-06-24" @default.
• W2016093232 creator A5001497356 @default.
• W2016093232 creator A5003145114 @default.
• W2016093232 creator A5029904041 @default.
• W2016093232 creator A5061821285 @default.
• W2016093232 date "2014-11-27" @default.
• W2016093232 modified "2023-10-16" @default.
• W2016093232 title "Generalized time-dependent approaches to vibrationally resolved electronic and Raman spectra: Theory and applications" @default.
• W2016093232 cites W147798519 @default.
• W2016093232 cites W1963563633 @default.
• W2016093232 cites W1963785410 @default.
• W2016093232 cites W1967488061 @default.
• W2016093232 cites W1967585926 @default.
• W2016093232 cites W1970646735 @default.
• W2016093232 cites W1971845147 @default.
• W2016093232 cites W1971988017 @default.
• W2016093232 cites W1973362186 @default.
• W2016093232 cites W1974999992 @default.
• W2016093232 cites W1975620111 @default.
• W2016093232 cites W1981147201 @default.
• W2016093232 cites W1983300911 @default.
• W2016093232 cites W1983432665 @default.
• W2016093232 cites W1984008228 @default.
• W2016093232 cites W1984282319 @default.
• W2016093232 cites W1986067518 @default.
• W2016093232 cites W1986473729 @default.
• W2016093232 cites W1988493742 @default.
• W2016093232 cites W1989242705 @default.
• W2016093232 cites W1990984578 @default.
• W2016093232 cites W1991017022 @default.
• W2016093232 cites W1991265118 @default.
• W2016093232 cites W1991597601 @default.
• W2016093232 cites W1991638594 @default.
• W2016093232 cites W1992115089 @default.
• W2016093232 cites W1993223124 @default.
• W2016093232 cites W1993338206 @default.
• W2016093232 cites W1996041721 @default.
• W2016093232 cites W1996376045 @default.
• W2016093232 cites W1999491377 @default.
• W2016093232 cites W2001139849 @default.
• W2016093232 cites W2006869700 @default.
• W2016093232 cites W2008828522 @default.
• W2016093232 cites W2010260362 @default.
• W2016093232 cites W2010524654 @default.
• W2016093232 cites W2011655653 @default.
• W2016093232 cites W2014103708 @default.
• W2016093232 cites W2015126287 @default.
• W2016093232 cites W2015612567 @default.
• W2016093232 cites W2015994295 @default.
• W2016093232 cites W2016784841 @default.
• W2016093232 cites W2017305668 @default.
• W2016093232 cites W2017324300 @default.
• W2016093232 cites W2017845043 @default.
• W2016093232 cites W2018524280 @default.
• W2016093232 cites W2018951382 @default.
• W2016093232 cites W2019086520 @default.
• W2016093232 cites W2021263292 @default.
• W2016093232 cites W2021628591 @default.
• W2016093232 cites W2025017695 @default.
• W2016093232 cites W2025073741 @default.
• W2016093232 cites W2026121459 @default.
• W2016093232 cites W2026897919 @default.
• W2016093232 cites W2028213796 @default.
• W2016093232 cites W2028483992 @default.
• W2016093232 cites W2029208323 @default.
• W2016093232 cites W2029271968 @default.
• W2016093232 cites W2030298520 @default.
• W2016093232 cites W2031306424 @default.
• W2016093232 cites W2032384040 @default.
• W2016093232 cites W2032882732 @default.
• W2016093232 cites W2034204912 @default.
• W2016093232 cites W2036464113 @default.
• W2016093232 cites W2037821387 @default.
• W2016093232 cites W2039219600 @default.
• W2016093232 cites W2040053236 @default.
• W2016093232 cites W2041062042 @default.
• W2016093232 cites W2041182533 @default.
• W2016093232 cites W2043524989 @default.
• W2016093232 cites W2045353095 @default.
• W2016093232 cites W2049039949 @default.
• W2016093232 cites W2052249484 @default.
• W2016093232 cites W2052571740 @default.
• W2016093232 cites W2052672895 @default.
• W2016093232 cites W2053006337 @default.
• W2016093232 cites W2053073303 @default.
• W2016093232 cites W2056967289 @default.
• W2016093232 cites W2057260301 @default.
• W2016093232 cites W2058477348 @default.
• W2016093232 cites W2058574018 @default.
• W2016093232 cites W2058604132 @default.
• W2016093232 cites W2061784864 @default.
• W2016093232 cites W2062824077 @default.
• W2016093232 cites W2067497318 @default.
• W2016093232 cites W2069767977 @default.
• W2016093232 cites W2070367766 @default.
• W2016093232 cites W2070661814 @default.
• W2016093232 cites W2070814969 @default.

• next