Improved potential functions for bent AB2 molecules: Water and ozone

Carney, G. D.; Curtiss, Larry A.; Langhoff, Stephen R.

doi:10.1016/0022-2852(76)90328-3

Cited by 186 publications

(27 citation statements)

References 17 publications

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“…Intramolecular potentials for water and methanol are based on the formulation proposed by Carney et al (Carney et al, 1976). They are expressed as power series of the internal coordinates,  i , 'stretch' and 'bend' and the three-body interactions are included:…”

Section: Effective Pair Potentialsmentioning

confidence: 99%

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

Hawlicka¹,

Rybicki²

2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

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Section: Effective Pair Potentialsmentioning

confidence: 99%

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

Hawlicka¹,

Rybicki²

2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

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“…The intra-molecular parts are expressed as the power series of internal coordinates [21]. The inter-molecular parts are the sum of the Coulomb and non-Coulomb terms.…”

Section: Details Of Simulationsmentioning

confidence: 99%

Influence of CaCl2 on microheterogeneity of methanol–water mixtures

2009

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“…Regarding the interatomic interaction for a water molecule, we have used a potential function derived from experimental data by Carney et al [19]. It involves an expansion in Simons -Parr -Finlan coordinates about the equilibrium geometry and consists of 19 terms.…”

Section: Water Moleculementioning

confidence: 99%

A variational path integral molecular dynamics method applied to molecular vibrational fluctuations

Miura

2012

Molecular Simulation

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In the present study, a variational path integral molecular dynamics method developed by the Miura [Chem. Phys. Lett. 482, (2009) p. 165] is applied to molecular vibrations on adiabatic potential energy surfaces. This method is a molecular dynamics algorithm for a variational path integral method, which can be used to generate the exact ground state numerically. Calculations on a Morse oscillator and a water molecule have been performed. The ground-state energies and the groundstate distributions were accurately calculated.

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Improved potential functions for bent AB2 molecules: Water and ozone

Cited by 186 publications

References 17 publications

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

Influence of CaCl2 on microheterogeneity of methanol–water mixtures

A variational path integral molecular dynamics method applied to molecular vibrational fluctuations

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