Abstract
Methods are described to incorporate solvent reaction field effects into solute electronic structure calculations. Included are several old and new approaches based on approximate solutions of Poisson's equation through boundary element methods, wherein the solutions are represented in terms of certain apparent surface charge or apparent surface dipole distributions. Practical algorithms to set up and solve the requisite equations are described and implemented in a new general reaction field computer program. Illustrative computational results are presented to show the performance of the program.
| Original language | English |
|---|---|
| Pages (from-to) | 90-102 |
| Number of pages | 13 |
| Journal | Theoretical Chemistry Accounts |
| Volume | 107 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 2002 |
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Keywords
- Boundary element methods
- Reaction field
- Solvent effects
- Surface charge distributions
- Surface dipole distributions
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
Implementation of solvent reaction fields for electronic structure. / Chipman, Daniel M.; Dupuis, Michel.
In: Theoretical Chemistry Accounts, Vol. 107, No. 2, 2002, p. 90-102.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Implementation of solvent reaction fields for electronic structure
AU - Chipman, Daniel M.
AU - Dupuis, Michel
PY - 2002
Y1 - 2002
N2 - Methods are described to incorporate solvent reaction field effects into solute electronic structure calculations. Included are several old and new approaches based on approximate solutions of Poisson's equation through boundary element methods, wherein the solutions are represented in terms of certain apparent surface charge or apparent surface dipole distributions. Practical algorithms to set up and solve the requisite equations are described and implemented in a new general reaction field computer program. Illustrative computational results are presented to show the performance of the program.
AB - Methods are described to incorporate solvent reaction field effects into solute electronic structure calculations. Included are several old and new approaches based on approximate solutions of Poisson's equation through boundary element methods, wherein the solutions are represented in terms of certain apparent surface charge or apparent surface dipole distributions. Practical algorithms to set up and solve the requisite equations are described and implemented in a new general reaction field computer program. Illustrative computational results are presented to show the performance of the program.
KW - Boundary element methods
KW - Reaction field
KW - Solvent effects
KW - Surface charge distributions
KW - Surface dipole distributions
UR - http://www.scopus.com/inward/record.url?scp=0036114065&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0036114065&partnerID=8YFLogxK
U2 - 10.1007/s00214-001-0303-0
DO - 10.1007/s00214-001-0303-0
M3 - Article
VL - 107
SP - 90
EP - 102
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
SN - 1432-881X
IS - 2
ER -