# Cooperative effects in hydrogen bonding: Fourth-order many-body perturbation theory studies of water oligomers and of an infinite water chain as a model for ice

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- Structure and rotational isomerism of chloroacetyl chloride molecules. Feshin, V. P.; Soifer, G. B. // Russian Journal of General Chemistry;Mar2006, Vol. 76 Issue 3, p356
The structure of chloroacetyl chloroide (CH2ClCOCl) molecule in different conformations arising from rotation of the CH2Cl group about the C-C bond was determined by the Hartree-Fock RHF/6-31G(d) quantum-chemical calculations. The energy difference between the two stable rotamers was estimated...

- Energy equipartitioning in the classical time-dependent Hartree approximation. Straub, John E.; Karplus, Martin // Journal of Chemical Physics;5/15/1991, Vol. 94 Issue 10, p6737
In the classical time-dependent Hartree approximation (TDH), the dynamics of a single molecule is approximated by that of a â€˜â€˜fieldâ€™â€™ (each field being N â€˜â€˜copiesâ€™â€™ of the molecule which are transparent to one another while interacting with the...

- Water molecules in different crystal surroundings: Vibrational Oâ€“H frequencies from ab initio calculations. Ojamäe, Lars; Hermansson, Kersti // Journal of Chemical Physics;6/15/1992, Vol. 96 Issue 12, p9035
Ab initio quantum-mechanical calculations of anharmonic frequencies for the water Oâ€“H vibrations have been performed for a series of crystalline hydrates. In each case, the potential-energy curve for the uncoupled water Oâ€“H stretch was derived at the Mo\llerâ€“Plesset MP2...

- Frequency dependent nonlinear optical properties of molecules. Sekino, Hideo; Bartlett, Rodney J. // Journal of Chemical Physics;7/15/1986, Vol. 85 Issue 2, p976
Various nonlinear optical polarizabilities are derived and evaluated by time dependent Hartreeâ€“Fock theory (TDHF). The recursive nature of the TDHF theory is exploited to develop formulas that are applicable in any order. The theory is applied to evaluate dispersion effects for the series...

- Gaussian basis sets for CO2 molecule generated with the molecular improved generator coordinate Hartree-Fock method. Barreto, M.T.; Muniz, E.P.; Jorge, F.E.; Cunha, A.G. // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Mar2005, Vol. 113 Issue 2, p69
The molecular improved generator coordinate Hartree-Fock (MIGCHF) method is used to generate increasing size atom-centered Gaussian basis sets for the CO2 molecule. From these basis sets total HF energies and second-order correlation energies were calculated and compared with results obtained...

- Divide-and-conquer local correlation approach to the correlation energy of large molecules. Li, Wei; Li, Shuhua // Journal of Chemical Physics;10/8/2004, Vol. 121 Issue 14, p6649
A divide-and-conquer local correlation approach for correlation energy calculations on large molecules is proposed for any post-Hartree-Fock correlation method. The main idea of this approach is to decompose a large system into various fragments capped by their local environments. The total...

- Group theoretical analysis of the Hartreeâ€“Fockâ€“Bogoliubov equation. II.The case of the electronic system with tricrinic lattice symmetry. Ozaki, Masa-aki // Journal of Mathematical Physics;Jul85, Vol. 26 Issue 7, p1521
This paper describes a group theoretical classification of the temperatureâ€”Hartree-FockBogoliubov (HFB) equation in a crystalline solid system and the electronic state of the system. It is shown that the state with a single-order parameter (charge density wave, spin density wave, etc.) is...

- Direct-space analysis of the electronic structure of the YBa[sub 2] Cu[sub 3] O[sub 6] and YBa[sub 2] Cu[sub 3] O[sub 7] crystals. Cargnoni, Fausto; Scavini, Marco // Canadian Journal of Chemistry;Mar2002, Vol. 80 Issue 3, p235
The electronic structure of the YBa[sub 2] Cu[sub 3] O[sub 6] and YBa[sub 2] Cu[sub 3] O[sub 7] crystals is investigated by means of fully periodic-restricted Hartreeâ€“Fock LCAO (linear combination of atomic orbitals) pseudopotential calculations. To give a detailed description of the...

- Generalization of the multiconfigurational time-dependent Hartree method to nonadiabatic systems. Museth, Ken; Billing, Gert Due // Journal of Chemical Physics;11/22/1996, Vol. 105 Issue 20, p9191
We present a generalization of the multiconfigurational time-dependent Hartree (MCTDH) scheme, originally introduced by Meyer, Manthe and Cederbaum [Chem. Phys. Lett. 165, 73 (1990)], to a general nonadiabatic system. In the course of deriving the extended working equations a new compact...