Origin invariant approaches to the calculation of two-photon circular dichroism
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/397392
- author
- Rizzo, Antonio ; Jansik, Branislav ; Pedersen, Thomas LU and Agren, Hans
- organization
- publishing date
- 2006
- 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}},
}