Origin invariant calculation of optical rotation without recourse to London orbitals
(2004) In Chemical Physics Letters 393(4-6). p.319-326- Abstract
- We propose an inherently origin invariant formulation of specific optical rotation obtained from the conventional velocity gauge expression by subtracting the static limit from the electric dipole-magnetic dipole polarizability: <<(p) over right arrow, (L) over right arrow >>(omega) --> <<(p) over right arrow, (L) over right arrow >>(omega) - <<(p) over right arrow, (L) over right arrow >>(0). London (gauge including) atomic orbitals are therefore not needed to ensure origin invariance and, consequently, this modified velocity gauge formulation may be employed in conjunction with variational and non-variational quantum chemical methods alike. Sample calculations on S-propylene oxide and... (More)
- We propose an inherently origin invariant formulation of specific optical rotation obtained from the conventional velocity gauge expression by subtracting the static limit from the electric dipole-magnetic dipole polarizability: <<(p) over right arrow, (L) over right arrow >>(omega) --> <<(p) over right arrow, (L) over right arrow >>(omega) - <<(p) over right arrow, (L) over right arrow >>(0). London (gauge including) atomic orbitals are therefore not needed to ensure origin invariance and, consequently, this modified velocity gauge formulation may be employed in conjunction with variational and non-variational quantum chemical methods alike. Sample calculations on S-propylene oxide and 3,4-methylenedioxymethamphetamine using self-consistent field and coupled cluster wave functions underline this point and show that the basis set convergence of the modified velocity gauge formulation is similar to the conventional length gauge and London expressions. (C) 2004 Elsevier B.V. All rights reserved. (Less)
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https://lup.lub.lu.se/record/139623
- author
- Pedersen, Thomas LU ; Koch, H ; Boman, L and Sánchez de Meras, A M J
- organization
- publishing date
- 2004
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemical Physics Letters
- volume
- 393
- issue
- 4-6
- pages
- 319 - 326
- publisher
- Elsevier
- external identifiers
-
- wos:000223043100008
- scopus:3242889162
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2004.06.065
- 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
- f0ccbd8c-a6b7-4a5f-aa2b-8aa2bb84e57b (old id 139623)
- date added to LUP
- 2016-04-01 16:25:18
- date last changed
- 2023-01-04 23:40:13
@article{f0ccbd8c-a6b7-4a5f-aa2b-8aa2bb84e57b,
abstract = {{We propose an inherently origin invariant formulation of specific optical rotation obtained from the conventional velocity gauge expression by subtracting the static limit from the electric dipole-magnetic dipole polarizability: <<(p) over right arrow, (L) over right arrow >>(omega) --> <<(p) over right arrow, (L) over right arrow >>(omega) - <<(p) over right arrow, (L) over right arrow >>(0). London (gauge including) atomic orbitals are therefore not needed to ensure origin invariance and, consequently, this modified velocity gauge formulation may be employed in conjunction with variational and non-variational quantum chemical methods alike. Sample calculations on S-propylene oxide and 3,4-methylenedioxymethamphetamine using self-consistent field and coupled cluster wave functions underline this point and show that the basis set convergence of the modified velocity gauge formulation is similar to the conventional length gauge and London expressions. (C) 2004 Elsevier B.V. All rights reserved.}},
author = {{Pedersen, Thomas and Koch, H and Boman, L and Sánchez de Meras, A M J}},
issn = {{0009-2614}},
language = {{eng}},
number = {{4-6}},
pages = {{319--326}},
publisher = {{Elsevier}},
series = {{Chemical Physics Letters}},
title = {{Origin invariant calculation of optical rotation without recourse to London orbitals}},
url = {{http://dx.doi.org/10.1016/j.cplett.2004.06.065}},
doi = {{10.1016/j.cplett.2004.06.065}},
volume = {{393}},
year = {{2004}},
}