Vibrationally resolved photoelectron spectroscopy of the CF4+ (D 2A1) state is studied for the first time over an extended energy range, 26.5
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Time-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction.
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Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
Time-resolved spectroscopy is an important tool for probing photochemically induced nonequilibrium dynamics and energy transfer. Herein, a method is developed for the ab initio simulation of vibronic spectra and dynamical processes. This framework utilizes the recently developed nuclear-electronic orbital time-dependent configuration interaction (NEO-TDCI) approach, which treats all electrons and specified nuclei quantum mechanically on the same footing.
View Article and Find Full Text PDFVibronic Coupling and Multiple Electronic States Effect in ABS and ECD Spectra: Three [7]Helicene Derivatives.
J Phys Chem A
January 2025
Department of Physics, Yantai University, Yantai 264005, China.
Vibronic coupling and multiple electronic states effect play a pivotal role in the molecular spectroscopy of large systems. Herein, we present a detailed theoretical study on the absorption (ABS) and electronic circular dichroism (ECD) spectra of three [7]helicene derivatives in chloroform, with a particular emphasis on the significance of vibronic coupling and the multiple electronic states effect in spectral simulations. The vertical gradient (VG) and vertical Hessian (VH) models, incorporating the Franck-Condon (FC) effect and Herzberg-Teller (HT) contribution, are considered in the vibronic calculations.
View Article and Find Full Text PDFCharge Transfer-Induced Weakening of Vibronic Coupling for Single Terrylene Molecules Adsorbed onto Hexagonal Boron Nitride.
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Huygens-Kamerlingh Onnes Laboratory, Niels Bohrweg 2, 2333 CA Leiden, The Netherlands.
Fluorescence spectra of single terrylene molecules adsorbed on hexagonal boron nitride flakes were recorded at cryogenic temperatures. The pure electronic transitions of terrylene molecules are spread over a broad energy scale from 570 to 610 nm. Surprisingly, peaks in the vibrationally resolved fluorescence spectrum show intensity variations of ≤20-fold between molecules.
View Article and Find Full Text PDFAnalogy of C-Pt and C-O Chemical Bonding in the Diatomic CPt and CO.
J Phys Chem A
December 2024
School of Geographical Sciences, Shanxi Normal University, No. 339, Taiyu Road, Taiyuan, Shanxi 030031, People's Republic of China.
The conjugate-pair molecules of CO and CPt provide a prototype of the autogenic isolobal relationship between the O and Pt atoms that can rationalize the structure and reactivity trends of platinum carbides. Herein, the photoelectron detachment at 532 nm has been recorded for the gas-phase CPt by using the photoelectron velocity-map imaging spectroscopy. The vibrationally resolved ground-state transition reveals a wealth of information concerning the electronic ground states of CPt.
View Article and Find Full Text PDFThe F + HD ( = 0, 1; = 1) reaction: angular momentum correlations in the low (<1 meV) collision energy regime.
Phys Chem Chem Phys
December 2024
Instituto de Estructura de la Materia (IEM-CSIC), Serrano 123, 28006 Madrid, Spain.
A detailed analysis of the low collision energy (0.03-10 meV) integral reaction cross-section has been carried out for the F + HD ( = 0, 1; = 1)→ HF(DF) + D(H) reaction using accurate, fully converged time-independent hyperspherical quantum dynamics. Particular attention has been paid to the shape (orbiting) resonances and their assignment to the orbital () and total () angular momenta as well as to the product's state resolved cross-sections at the energies of the resonances.
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