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Origin invariant approaches to the calculation of two-photon circular dichroism

Rizzo, Antonio ; Jansik, Branislav ; Pedersen, Thomas LU and Agren, Hans (2006) In Journal of Chemical Physics 125(6).
Abstract
The origin dependence of the expression of two-photon circular dichroism in the length formulation employed by the authors in a recent computational study [B. Jansik , Chem. Phys. Lett. 414, 461 (2005)] is discussed in detail, and some inherently origin invariant alternative formulations are introduced. Extensive computational tests on a small reference chiral system, namely, a chiral form of H2O2, are performed at the density functional theory (DFT)/B3LYP level of theory with large diffuse correlation consistent basis sets. The results indicate that the velocity formulation originally proposed by Tinoco, Jr. [J. Chem. Phys. 62, 1006 (1975)] provides the most convenient approach for an origin invariant calculation of two-photon circular... (More)
The origin dependence of the expression of two-photon circular dichroism in the length formulation employed by the authors in a recent computational study [B. Jansik , Chem. Phys. Lett. 414, 461 (2005)] is discussed in detail, and some inherently origin invariant alternative formulations are introduced. Extensive computational tests on a small reference chiral system, namely, a chiral form of H2O2, are performed at the density functional theory (DFT)/B3LYP level of theory with large diffuse correlation consistent basis sets. The results indicate that the velocity formulation originally proposed by Tinoco, Jr. [J. Chem. Phys. 62, 1006 (1975)] provides the most convenient approach for an origin invariant calculation of two-photon circular dichroism. (c) 2006 American Institute of Physics. (Less)
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
125
issue
6
publisher
American Institute of Physics (AIP)
external identifiers
  • wos:000239765100015
  • scopus:33747241980
  • pmid:16942279
ISSN
0021-9606
DOI
10.1063/1.2244562
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
db999a8e-4458-414d-bccf-6bdc3265a566 (old id 397392)
date added to LUP
2016-04-01 11:54:45
date last changed
2023-01-03 01:10:45
@article{db999a8e-4458-414d-bccf-6bdc3265a566,
  abstract     = {{The origin dependence of the expression of two-photon circular dichroism in the length formulation employed by the authors in a recent computational study [B. Jansik , Chem. Phys. Lett. 414, 461 (2005)] is discussed in detail, and some inherently origin invariant alternative formulations are introduced. Extensive computational tests on a small reference chiral system, namely, a chiral form of H2O2, are performed at the density functional theory (DFT)/B3LYP level of theory with large diffuse correlation consistent basis sets. The results indicate that the velocity formulation originally proposed by Tinoco, Jr. [J. Chem. Phys. 62, 1006 (1975)] provides the most convenient approach for an origin invariant calculation of two-photon circular dichroism. (c) 2006 American Institute of Physics.}},
  author       = {{Rizzo, Antonio and Jansik, Branislav and Pedersen, Thomas and Agren, Hans}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  number       = {{6}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{Journal of Chemical Physics}},
  title        = {{Origin invariant approaches to the calculation of two-photon circular dichroism}},
  url          = {{http://dx.doi.org/10.1063/1.2244562}},
  doi          = {{10.1063/1.2244562}},
  volume       = {{125}},
  year         = {{2006}},
}