|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM190453761 |
| 003 |
DE-627 |
| 005 |
20231223185354.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231223s2010 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.21380
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0635.xml
|
| 035 |
|
|
|a (DE-627)NLM190453761
|
| 035 |
|
|
|a (NLM)19655308
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Campen, Richard Kramer
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Interaction energy and the shift in OH stretch frequency on hydrogen bonding for the H2O --> H2O, CH3OH --> H2O, and H2O --> CH3OH dimers
|
| 264 |
|
1 |
|c 2010
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 02.06.2010
|
| 500 |
|
|
|a Date Revised 21.11.2013
|
| 500 |
|
|
|a published: Print
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a 2009 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a The ability to use calculated OH frequencies to assign experimentally observed peaks in hydrogen bonded systems hinges on the accuracy of the calculation. Here we test the ability of several commonly employed model chemistries--HF, MP2, and several density functionals paired with the 6-31+G(d) and 6-311++G(d,p) basis sets--to calculate the interaction energy (D(e)) and shift in OH stretch fundamental frequency on dimerization (delta(nu)) for the H(2)O --> H(2)O, CH(3)OH --> H(2)O, and H(2)O --> CH(3)OH dimers (where for X --> Y, X is the hydrogen bond donor and Y the acceptor). We quantify the error in D(e) and delta(nu) by comparison to experiment and high level calculation and, using a simple model, evaluate how error in D(e) propagates to delta(nu). We find that B3LYP and MPWB1K perform best of the density functional methods studied, that their accuracy in calculating delta(nu) is approximately 30-50 cm(-1) and that correcting for error in D(e) does little to heighten agreement between the calculated and experimental delta(nu). Accuracy of calculated delta(nu) is also shown to vary as a function of hydrogen bond donor: while the PBE and TPSS functionals perform best in the calculation of delta(nu) for the CH(3)OH --> H(2)O dimer their performance is relatively poor in describing H(2)O --> H(2)O and H(2)O --> CH(3)OH
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, U.S. Gov't, Non-P.H.S.
|
| 650 |
|
7 |
|a Water
|2 NLM
|
| 650 |
|
7 |
|a 059QF0KO0R
|2 NLM
|
| 650 |
|
7 |
|a Methanol
|2 NLM
|
| 650 |
|
7 |
|a Y4S76JWI15
|2 NLM
|
| 700 |
1 |
|
|a Kubicki, James D
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 5 vom: 15. Apr., Seite 963-72
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:31
|g year:2010
|g number:5
|g day:15
|g month:04
|g pages:963-72
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.21380
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 31
|j 2010
|e 5
|b 15
|c 04
|h 963-72
|