Characterizing the Potential Energy Surface of the Water Dimer with DFT:  Failures of Some Popular Functionals for Hydrogen Bonding

2006 ◽  
Vol 110 (22) ◽  
pp. 7268-7271 ◽  
Author(s):  
Julie A. Anderson ◽  
Gregory S. Tschumper
Keyword(s):  
Hydrogen Bonding ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Water Dimer

Peptide model XXVIII: An exploratory ab initio and density functional study on the side-chain-backbone interaction in N-acetyl-L-cysteine- N-methylamide and N-formyl-L-cysteinamide in their γL-backbone conformations

2002 ◽  
Vol 80 (7) ◽  
pp. 832-844 ◽  
Author(s):  
M A Zamora ◽  
H A Baldoni ◽  
A M Rodriguez ◽  
R D Enriz ◽  
C P Sosa ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Geometry Optimization ◽  
Intramolecular Hydrogen Bonding ◽  
Functional Study ◽  
Side Chain ◽  
Intramolecular Hydrogen

A conformational and electronic study on the energetically preferred conformations (γL) of N- and C-protected L-cysteine (P-CONH-CH(CH2SH)-CONH-Q, where P and Q may be H or Me) was carried out. After restraining the backbone (BB) conformation to its global minimum (γL or C7eq), all nine possible side-chain (SC) conformations were subjected to geometry optimization at the HF/3–21G and the B3LYP/6–31G(d,p) levels of theory. Seven of the nine side-chain conformers were located on the potential-energy surface. All conformers were subjected to an AIM (atoms in molecules) analysis. This study indicates that three of the seven optimized conformers exhibited either or both SC [Formula: see text] BB- or BB [Formula: see text] SC-type intramolecular hydrogen bonding. Five conformers, however, had distances between a proton and a heteroatom that suggested hydrogen bonding.Key words: L-cysteine diamides, side-chain potential-energy surface, ab initio and DFT geometry optimization, AIM analysis, intramolecular hydrogen bonding.

Spectroscopic determination of the water dimer intermolecular potential-energy surface

2002 ◽  
Vol 116 (23) ◽  
pp. 10148-10163 ◽  
Author(s):  
N. Goldman ◽  
R. S. Fellers ◽  
M. G. Brown ◽  
L. B. Braly ◽  
C. J. Keoshian ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Water Dimer ◽  
Spectroscopic Determination ◽  
Intermolecular Potential

Potential energy surface for dispersion interaction in water dimer and hydrogen fluoride dimer

1990 ◽  
Vol 94 (5) ◽  
pp. 1781-1788 ◽  
Author(s):  
Malgorzata M. Szczesniak ◽  
Robert J. Brenstein ◽  
Slawomir M. Cybulski ◽  
Steve. Scheiner
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Hydrogen Fluoride ◽  
Energy Surface ◽  
Water Dimer ◽  
Dispersion Interaction

scholarly journals A ‘first principles’ potential energy surface for liquid water from VRT spectroscopy of water clusters

2004 ◽  
Vol 363 (1827) ◽  
pp. 493-508 ◽  
Author(s):  
Nir Goldman ◽  
Claude Leforestier ◽  
R. J. Saykally
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Liquid Water ◽  
First Principles ◽  
Energy Surface ◽  
Water Clusters ◽  
Water Dimer ◽  
Phase Cluster ◽  
Vibration Rotation ◽  
First Time

We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP–W)III water dimer potential energy surface (the third fitting of the Anisotropic Site Potential with Woermer dispersion to vibration–rotation–tunnelling data). VRT(ASP–W)III is shown to not only be a model of high ‘spectroscopic’ accuracy for the water dimer, but also makes accurate predictions of vibrational ground–state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP–W)III are compared with those from ab initio molecular dynamics, other potentials of ‘spectroscopic’ accuracy and with experiment. The results herein represent the first time to the authors' knowledge that a ‘spectroscopic’ potential surface is able to correctly model condensed phase properties of water.

Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses

2002 ◽  
Vol 116 (2) ◽  
pp. 690-701 ◽  
Author(s):  
Gregory S. Tschumper ◽  
Matthew L. Leininger ◽  
Brian C. Hoffman ◽  
Edward F. Valeev ◽  
Henry F. Schaefer ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Focal Point ◽  
Water Dimer ◽  
Explicitly Correlated
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