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Title: Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4905828· OSTI ID:1236613
 [1];  [2];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. National Technical Univ. of Ukraine, Kiev (Ukraine)
+ Show Author Affiliations

In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.

Research Organization:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-06NA25396
OSTI ID:
1236613
Alternate ID(s):
OSTI ID: 1420476
Report Number(s):
LA-UR-14-28415; JCPSA6; TRN: US1600420
Journal Information:
Journal of Chemical Physics, Vol. 142, Issue 4; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 29 works
Citation information provided by
Web of Science

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Cited By (3)

Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions journal October 2019
On the description of the environment polarization response to electronic transitions journal September 2018
Non-Adiabatic Molecular Dynamics of Molecules in the Presence of Strong Light-Matter Interactions text January 2019

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Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
solvents
eigenvalues
ground states
density functional theory
excitation energies
solvation
QM/MM
TD-SCF
polarizable continuum model
state specific
random phase approximation
TD-HF
TD-DFT