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Modeling of intra- and intermolecular potentials

Brdarski, Stevica LU (1999)
Abstract
Modeling of interactions between molecules is investigated by theoretical means within the NEMO model. The model is based on a partitioning of the interaction energy at the Hartree-Fock level into first- and second-order perturbation theory. The interaction energy is given as a sum of electrostatic, induction, repulsion, and dispersion energies. Both intra- and intermolecular interactions are included in the present version of the NEMO model and treated at the same level of approximation.



The model has been used to study the influence of the repulsion on the structure and diffusion, the effect of cluster size on ion location, and to study the charge transferability from a reference conformation to a rotated one.
Abstract (Swedish)
Popular Abstract in Swedish

Teoretiska studier av modellering av växelverkan mellan molekyler har utförts med hjälp av NEMO modellen. Modellen är baserad på en uppdelning av växelverkansenergin på Hartree-Fock nivå, i första och andra ordningens störningstermer. Energin är given som en summa av electrostatik-, induktion-, repulsion-, och dispersions-termer. Både intra- och intermolekylära växelverkningar är inkluderade i den nuvarande versionen av NEMO modellen.



Modellen har använts för att studera repulsionens inverkan på strukturen och diffusionen, effekten av kluster storlek på jonlokalisering, korrelationens inverkan på intermolekylära potentialer, och laddnings- transferabiliteten för en molekyl vid... (More)
Popular Abstract in Swedish

Teoretiska studier av modellering av växelverkan mellan molekyler har utförts med hjälp av NEMO modellen. Modellen är baserad på en uppdelning av växelverkansenergin på Hartree-Fock nivå, i första och andra ordningens störningstermer. Energin är given som en summa av electrostatik-, induktion-, repulsion-, och dispersions-termer. Både intra- och intermolekylära växelverkningar är inkluderade i den nuvarande versionen av NEMO modellen.



Modellen har använts för att studera repulsionens inverkan på strukturen och diffusionen, effekten av kluster storlek på jonlokalisering, korrelationens inverkan på intermolekylära potentialer, och laddnings- transferabiliteten för en molekyl vid rotation. (Less)
Please use this url to cite or link to this publication:
author
supervisor
opponent
  • Prof Nordholm, Sture
organization
publishing date
type
Thesis
publication status
published
subject
keywords
Theoretical chemistry, N-formylglycinamide, formamide, water dimer, quantum chemistry, molecular dynamics simulations, repulsion modeling, perturbation theory, NEMO, molecular interactions, Teoretisk kemi, kvantkemi
pages
144 pages
publisher
Brdarski, Theoretical Chemistry, Lund University, Chemical Center, POB 124, S-221 00 Lund, Sweden,
defense location
Room C, Chemical Center, Lund
defense date
1999-12-17 10:15:00
external identifiers
  • other:ISRN: LUNKDL/NKTC--99/1010--SE
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
9d83d63b-5192-4d0c-8002-fa78dd2542de (old id 40082)
date added to LUP
2016-04-04 11:17:56
date last changed
2018-11-21 21:03:54
@phdthesis{9d83d63b-5192-4d0c-8002-fa78dd2542de,
  abstract     = {{Modeling of interactions between molecules is investigated by theoretical means within the NEMO model. The model is based on a partitioning of the interaction energy at the Hartree-Fock level into first- and second-order perturbation theory. The interaction energy is given as a sum of electrostatic, induction, repulsion, and dispersion energies. Both intra- and intermolecular interactions are included in the present version of the NEMO model and treated at the same level of approximation.<br/><br>
<br/><br>
The model has been used to study the influence of the repulsion on the structure and diffusion, the effect of cluster size on ion location, and to study the charge transferability from a reference conformation to a rotated one.}},
  author       = {{Brdarski, Stevica}},
  keywords     = {{Theoretical chemistry; N-formylglycinamide; formamide; water dimer; quantum chemistry; molecular dynamics simulations; repulsion modeling; perturbation theory; NEMO; molecular interactions; Teoretisk kemi; kvantkemi}},
  language     = {{eng}},
  publisher    = {{Brdarski, Theoretical Chemistry, Lund University, Chemical Center, POB 124, S-221 00 Lund, Sweden,}},
  school       = {{Lund University}},
  title        = {{Modeling of intra- and intermolecular potentials}},
  year         = {{1999}},
}