Structure of ice Ih. Ab initio two‐ and three‐body water–water potentials and geometry optimization

1985 ◽  
Vol 83 (3) ◽  
pp. 1223-1231 ◽  
Author(s):  
Byoung Jip Yoon ◽  
Keiji Morokuma ◽  
Ernest R. Davidson
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Body Water ◽  
Water Potentials ◽  
Three Body

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

Modeling of the three-body effects in the Ar[sub 2]O[sup −] trimer from ab initio calculations

2003 ◽  
Vol 118 (6) ◽  
pp. 2731 ◽  
Author(s):  
Jacek Jakowski ◽  
Grzegorz Chałasiński ◽  
S. M. Cybulski ◽  
M. M. Szczȩśniak
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Three Body

Robust three-body water simulation model

2011 ◽  
Vol 134 (18) ◽  
pp. 184501 ◽  
Author(s):  
C. J. Tainter ◽  
P. A. Pieniazek ◽  
Y.-S. Lin ◽  
J. L. Skinner
Keyword(s):  
Simulation Model ◽  
Body Water ◽  
Water Simulation ◽  
Three Body

The effect of two- and three-body interactions in ArnCO2 (n=1,2) on the asymmetric stretching CO2 coordinate: An ab initio study

1997 ◽  
Vol 106 (24) ◽  
pp. 10215-10221 ◽  
Author(s):  
Janusz Rak ◽  
M. M. Szczȩśniak ◽  
Grzegorz Chal/asiński ◽  
Sl/awomir M. Cybulski
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Three Body

scholarly journals Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes

2020 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Software Package ◽  
Geometry Optimization ◽  
Theoretical Data ◽  
Basis Set ◽  
Chemical Calculation ◽  
Custom Made

<p>This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from <i>ab initio</i> geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.</p>

Ab Initio Calculation of a Three-Body Potential To Be Applied in Simulations of Fluid Neon

1998 ◽  
Vol 4 (3) ◽  
pp. 377-382 ◽  
Author(s):  
Elena Ermakova ◽  
Jan Solca ◽  
Gerold Steinebrunner ◽  
Hanspeter Huber
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Three Body ◽  
Body Potential

scholarly journals Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures

2019 ◽  
Vol 21 (19) ◽  
pp. 10070-10074 ◽  
Author(s):  
Kartik Pilar ◽  
Zeyu Deng ◽  
Molleigh B. Preefer ◽  
Joya A. Cooley ◽  
Raphaële Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Ab Initio ◽  
Crystal Structures ◽  
31P Nmr ◽  
Geometry Optimization ◽  
Chemical Shift Tensors ◽  
X Ray ◽  
Ab Initio Computation ◽  
Inorganic Phosphates

The complete 31P NMR chemical shift tensors for 22 inorganic phosphates obtained from ab initio computation are found to correspond closely to experimentally obtained parameters. The cases where correspondence is significantly improved upon geometry optimization point to the crystal structures requiring correction.

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