Initial excited-state relaxation of locked retinal protonated schiff base chromophore. An insight from coupled cluster and multireference perturbation theory calculations

2018 ◽  
Vol 39 (22) ◽  
pp. 1720-1727
Author(s):  
Dawid Grabarek ◽  
Tadeusz Andruniów
Keyword(s):  
Perturbation Theory ◽  
Schiff Base ◽  
Excited State ◽  
Coupled Cluster ◽  
Multireference Perturbation Theory

Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study

2010 ◽  
Vol 114 (47) ◽  
pp. 12363-12368 ◽  
Author(s):  
Tetsuya Sakata ◽  
Yukio Kawashima ◽  
Haruyuki Nakano
Keyword(s):  
Perturbation Theory ◽  
Excited States ◽  
Multireference Perturbation Theory

scholarly journals Theoretical Electronic and Rovibrational Studies for Anions of Interest to the DIBs

2013 ◽  
Vol 9 (S297) ◽  
pp. 344-348 ◽  
Author(s):  
R. C. Fortenberry
Keyword(s):  
Excited State ◽  
Excited States ◽  
State Of The Art ◽  
Spectroscopic Constants ◽  
Coupled Cluster ◽  
Electronic Excitations ◽  
Electronically Excited States ◽  
Coupled Cluster Theory ◽  
Electronically Excited ◽  
Enolate Anion

AbstractThe dipole-bound excited state of the methylene nitrile anion (CH2CN−) has been suggested as a candidate carrier for a diffuse interstellar band (DIB) at 803.8 nm. Its corresponding radical has been detected in the interstellar medium (ISM), making the existence for the anion possible. This work applies state-of-the-art ab initio methods such as coupled cluster theory to reproduce accurately the electronic excitations for CH2CN− and the similar methylene enolate anion, CH2CHO−. This same approach has been employed to indicate that 19 other anions may possess electronically excited states, five of which are valence in nature. Concurrently, in order to assist in the detection of these anions in the ISM, work has also been directed towards predicting vibrational frequencies and spectroscopic constants for these anions through the use of quartic force fields (QFFs). Theoretical rovibrational work on anions has thus far included studies of CH2CN−, C3H−, and is currently ongoing for similar systems.

Excited state proton transfer and photochromism of an aromatic Schiff base. Pico- and femtosecond kinetics of the N,N′-bis(salicylidene)-p-phenylenediamine (BSP)

2003 ◽  
Vol 369 (1-2) ◽  
pp. 80-89 ◽  
Author(s):  
Marcin Ziółek ◽  
Jacek Kubicki ◽  
Andrzej Maciejewski ◽  
Ryszard Naskrȩcki ◽  
Anna Grabowska
Keyword(s):  
Schiff Base ◽  
Excited State ◽  
Proton Transfer ◽  
Excited State Proton Transfer ◽  
Kinetics Of

Combining coupled cluster and perturbation theory

1999 ◽  
Vol 111 (24) ◽  
pp. 10815-10826 ◽  
Author(s):  
Marcel Nooijen
Keyword(s):  
Perturbation Theory ◽  
Coupled Cluster
Sign in / Sign up

Export Citation Format

Share Document