Zobrazeno 1 - 10
of 68
pro vyhledávání: '"and Aage E. Hansen"'
Autor:
Thomas D. Bouman, Aage E. Hansen
Publikováno v:
International Journal of Quantum Chemistry. 36:381-396
The theory of the linear response of a single-determinant wavefunction and the associated molecular properties is reviewed briefly, and the current status of the RPAC molecular properties program system is described. The program is capable of calcula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0571a06aafa563faf4b727c373c083ca
https://doi.org/10.1002/qua.560360842
https://doi.org/10.1002/qua.560360842
Autor:
Aage E. Hansen
Publikováno v:
International Journal of Quantum Chemistry. 5:473-478
Four equivalent Hamiltonians for a single bound electron in an external electromagnetic field are derived by quantum mechanical infinitesimal transformations. Some general expressions for infinitesimal transformations of perturbation terms are presen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::99dc09a1309a86777f78c247c425bc9b
https://doi.org/10.1002/qua.560050752
https://doi.org/10.1002/qua.560050752
Autor:
Aage E. Hansen
Publikováno v:
Monatshefte f�r Chemie - Chemical Monthly. 136:275-287
The first part of the present communication develops the general theory of the partial optic axis, which is an excitation specific structural feature first proposed as an aid to the choice of chromophoric reference points in a molecular exciton appro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::636240737dcb208f426e7767bd0392b4
https://doi.org/10.1007/s00706-005-0284-0
https://doi.org/10.1007/s00706-005-0284-0
Autor:
Aage E. Hansen
Publikováno v:
Monatshefte f�r Chemie - Chemical Monthly. 136:253-273
The history of the molecular exciton approach and its application to optical rotatory power is outlined, followed by a summary of the general theory of electronic anisotropic chiroptical spectroscopy. The summary includes intensity expressions that a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a94e1ae5fe0c107dc8a05711dc9a86b4
https://doi.org/10.1007/s00706-005-0283-1
https://doi.org/10.1007/s00706-005-0283-1
Autor:
Jacob Kongsted, Kurt V. Mikkelsen, Anders Osted, Aage E. Hansen, Ove Christiansen, Thomas Bondo Pedersen
Publikováno v:
Chemical Physics Letters. 391:259-266
We present an ab initio study of the n --> pi(*) electronic excitation energy together with the corresponding oscillator strength and rotatory strength tensor for two optically active cyclopropanone related structures: S,S-dimethylcyclopropanone and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0043e90d7ef54ec04241ff7c8661b914
https://doi.org/10.1016/j.cplett.2004.05.014
https://doi.org/10.1016/j.cplett.2004.05.014
Autor:
and Aage E. Hansen, Kurt V. Mikkelsen, Ove Christiansen, Anders Osted, Jacob Kongsted, Thomas Bondo Pedersen
Publikováno v:
The Journal of Physical Chemistry A. 108:3632-3641
In this article we present the first theoretical study of solvent effects on the rotatory strength tensor. The system chosen is solvated formaldehyde for which only one tensor element is nonvanishing, and the solvent is modeled as a linear, homogeneo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2af8fb90d529ba45793d9de3e4c7b850
https://doi.org/10.1021/jp037836j
https://doi.org/10.1021/jp037836j
Publikováno v:
International Journal of Quantum Chemistry. 90:616-628
The importance of electron correlation for structure and magnetic shielding of benzocyclobutadiene is studied using the [2,2]-CASSCF, the [8,8]-CASSCF, and the MP2 approaches. The study aims at the question of applicability of the terms aromatic or a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::925a92ee9389623264a2d8bb98e366f3
https://doi.org/10.1002/qua.990
https://doi.org/10.1002/qua.990
Autor:
Merete Bilde, Aage E. Hansen
Publikováno v:
Molecular Physics. 92:237-250
Shielding tensors of the protons inside and outside the aromatic 1,8-didehydro-[14]-annulene ring, and of the corresponding protons in a closely similar open chain, are computed ab initio using the localized orbital/local origin (LORG) method. Shield
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a126bae8335aa21f8813bfd149369216
https://doi.org/10.1080/002689797170437
https://doi.org/10.1080/002689797170437
Autor:
Robert A. Kirby, Aage E. Hansen
Publikováno v:
International Journal of Quantum Chemistry. 57:199-205
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::93400cbf9820cec4bb644cbfb1c3c6fd
https://doi.org/10.1002/(sici)1097-461x(1996)57:2<199::aid-qua5>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1996)57:2<199::aid-qua5>3.0.co
Autor:
Thomas Bondo Pedersen, Aage E. Hansen
Publikováno v:
Chemical Physics Letters. 246:1-8
The theory of the rotatory strength tensor describing circular dichroism (CD) of electronic excitations in oriented molecules is summarized in length and velocity formulations, and we outline an ab initio implementation of the calculation of this ten
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ec4bab03f16a86d318d4d2d953f878ba
https://doi.org/10.1016/0009-2614(95)01036-9
https://doi.org/10.1016/0009-2614(95)01036-9