Ab Initio Excited-State Transient Raman Analysis
نویسندگان
چکیده
منابع مشابه
yambo: An ab initio tool for excited state calculations
Article history: Received 17 October 2008 Received in revised form 3 February 2009 Accepted 10 February 2009 Available online 14 February 2009 PACS: 71.35.-y 71.15.-m 71.45.Gm 71.15.Qe
متن کاملAb initio excited-state dynamics of the photoactive yellow protein chromophore.
The photoisomerization mechanism of the neutral form of the photoactive yellow protein (PYP) chromophore is investigated using ab initio quantum chemistry and first-principles nonadiabatic molecular dynamics (ab initio multiple spawning or AIMS). We identify the nature of the two lowest-lying excited states, characterize the short-time behavior of molecules excited directly to S2, and explain t...
متن کاملExploring the Photophysical Properties of Molecular Systems Using Excited State Accelerated ab Initio Molecular Dynamics
In the present work, we employ excited state accelerated ab initio molecular dynamics (A-AIMD) to efficiently study the excited state energy landscape and photophysical topology of a variety of molecular systems. In particular, we focus on two important challenges for the modeling of excited electronic states: (i) the identification and characterization of conical intersections and crossing sea...
متن کاملAb initio study on deactivation pathways of excited 9H-guanine.
The complete active space with second-order perturbation theory/complete active space self-consistent-field method was used to explore the nonradiative decay mechanism for excited 9H-guanine. On the 1pipi* (1L(a)) surface we determined a conical intersection (CI), labeled (S0pipi*)(CI), between the 1pipi* (1L(a)) excited state and the ground state, and a minimum, labeled (pipi*)min. For the 1pi...
متن کاملAb initio calculation of the Hoyle state.
The Hoyle state plays a crucial role in the helium burning of stars heavier than our Sun and in the production of carbon and other elements necessary for life. This excited state of the carbon-12 nucleus was postulated by Hoyle as a necessary ingredient for the fusion of three alpha particles to produce carbon at stellar temperatures. Although the Hoyle state was seen experimentally more than a...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2017
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.7b02905