# Structure of hydrogen-bonded clusters of benzyl alcohol with water investigated by

## Related Articles

- Natures of benzene-water and pyrrole-water interactions in the forms of Ïƒ and Ï€ types: theoretical studies from clusters to liquid mixture. Gao, Wei; Jiao, Jiqing; Feng, Huajie; Xuan, Xiaopeng; Chen, Liuping // Journal of Molecular Modeling;Mar2013, Vol. 19 Issue 3, p1273
A combined and sequential use of quantum mechanical (QM) calculations and classical molecular dynamics (MD) simulations was made to investigate the Ïƒ and Ï€ types of hydrogen bond (HB) in benzene-water and pyrrole-water as clusters and as their liquid mixture, respectively. This paper aims...

- How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers? Simon, Sílvia; Duran, Miquel; Dannenberg, J. J. // Journal of Chemical Physics;12/22/1996, Vol. 105 Issue 24, p11024
We describe a simple method to automate the geometric optimization of molecular orbital calculations of supermolecules on potential surfaces that are corrected for basis set superposition error using the counterpoise (CP) method. This method is applied to the H-bonding complexes HF/HCN,...

- The hexanuclear rhenium cluster ions Re[sub 6]S[sub 8]X[sup 4-, sub 6] (X=Cl, Br, I): Are these... Arratia-Perez, Ramiro; Hernandez-Acevedo, Lucia // Journal of Chemical Physics;2/1/1999, Vol. 110 Issue 5, p2529
Reports on the dirac molecular orbital calculations on the octahedral rhenium clusters. Indications of the calculated relativistic molecular orbitals; Characteristics of three hexanuclear rhenium cluster ions; Calculated charge distributions.

- Theoretical study of B2H+4 and B2H4. Curtiss, Larry A.; Pople, John A. // Journal of Chemical Physics;4/15/1989, Vol. 90 Issue 8, p4314
An ab initio molecular orbital study is presented of B2H+4 and B2H4 at the G1 level of theory, including correlation energy beyond fourth-order perturbation theory and large basis sets. The B2H+4 ion is predicted to have a nonplanar doubly hydrogen-bridged C2v structure [HB(H2)H]. For B2H4, two...

- Analysis of the bonding and reactivity of H and the Al[sub 13] cluster using density functional concepts. Mañanes, A.; Duque, F.; Méndez, F.; López, M.J.; Alonso, J.A. // Journal of Chemical Physics;9/8/2003, Vol. 119 Issue 10, p5128
The bonding of hydrogen in the Al[sub 13]H aggregate is analyzed in the framework of density functional theory using the local density approximation. The interaction between the H-1s orbital and only certain molecular orbitals of Al[sub 13] is responsible for the binding. Different measures of...

- Analytic energy gradients with frozen molecular orbitals in coupled-cluster and many-body... Baeck, Kyoung K.; Watts, John D.; Bartlett, Rodney J. // Journal of Chemical Physics;9/8/1997, Vol. 107 Issue 10, p3853
Reports on the systematic study of the magnitude and trends of the effects of frozen molecular orbitals in coupled-cluster and many-body perturbation theory methods. Theoretical considerations and implementations; Effects of core correlation on geometry and vibrational frequencies.

- An ab initio molecular orbital study of even-membered hydrogen cluster cations: H[sup +][sub 6].... Kurosaki, Yuzuru; Takayanagi, Toshiyuki // Journal of Chemical Physics;9/15/1998, Vol. 109 Issue 11, p4327
Examines the geometries and energetics for even-membered hydrogen clusters having the core in geometrical structures using molecular orbital methods. Difference in energy of hydrogen cluster cations; Predictions on the binding energies of outer hydrogen core clusters; Formation of hydrogen...

- The local structure of various hydrogen bonded liquids: Voronoi polyhedra analysis of water, methanol, and HF. Jedlovszky, Pál // Journal of Chemical Physics;11/22/2000, Vol. 113 Issue 20
The local structure of three hydrogen bonded liquids comprising clusters of markedly different topology: water, methanol, and HF are investigated by analyzing the properties of the Voronoi polyhedra (VP) of the molecules in configurations obtained from Monte Carlo computer simulations. For...

- Stereodynamics and control effects in the ultraviolet photolysis of Ar—HBr. Prosmiti, R.; Garcı´a-Vela, A. // Journal of Chemical Physics;7/1/2002, Vol. 117 Issue 1, p100
The ultraviolet photolysis of the Ar-HBr cluster is studied by means of quasiclassical trajectory simulations. The goal is to investigate the effect of the initial distribution of intracluster orientations on the photolysis process. Cluster photolysis is simulated starting from two different...