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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
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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
2021-09-29 02:23:28
@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},
}