Quick search Find article
Quick search
Find article

First principle study on the structure of H+ (H2O)6

Jer-Lai Kuo

Show affiliations


The structure of H+ (H2O)6 is investigated by examining selected low-lying minima with several first principle methods to benchmark the performance of these methods employed in the previous theoretical studies. Interestingly, we found that DFT methods with a moderate basis set follow the trends of MP2 with a large basis set very closely. In additional to the conventional zero point energy estimated with harmonic oscillator approximation, the contribution of vibrational anharmonicity is also investigated via first principle calculations. We found the anharmonicity contribution to the zero point energy varies between 2.7 to 5.0 mhartree and with that two kinds of tree structures (simple and branched tree) are found to be the most stable forms with nearly the same energy. The effects of Ar-attachment on the relative stability of these two tree structures are also examined and we found that the Ar-attached branched tree is more stable than the Ar-attached simple tree by about 1.4 mhartree. We shall also discuss the relevance of our findings with the recent experimental spectra on both bare and Ar-attached species.


PACS

71.15.-m Methods of electronic structure calculations

61.25.Em Molecular liquids

61.20.Gy Theory and models of liquid structure

Subjects

Soft matter, liquids and polymers

Condensed matter: electrical, magnetic and optical

Dates

Issue 1 (2006)



  1. First principle study on the structure of H+ (H2O)6

    Jer-Lai Kuo 2006 J. Phys.: Conf. Ser. 28 87

  2. Testing alternative theories of gravity using LISA

    Clifford M Will and Nicolás Yunes 2004 Class. Quantum Grav. 21 4367

  3. The Maslov indices of Hamiltonian periodic orbits

    Maurice de Gosson and Serge de Gosson 2003 J. Phys. A: Math. Gen. 36 L615

  4. Bell's jump process in discrete time

    J. Barrett et al 2005 Europhys. Lett. 72 685

  5. Ballooning stability optimization of low-aspect-ratio stellarators

    R Sanchez et al 2000 Plasma Phys. Control. Fusion 42 641

  6. Numerical simulation for thermohaline multiple equilibrant system in non-rectangular domains

    Zhan Jie-Min and Li Yok-Sheung 2003 Chinese Phys. 12 60

  7. On the problem of conjugate elements

    G G Pestov 1987 Russ. Math. Surv. 42 228

  8. Effects of rapid thermal processing on oxygen precipitation in Czochralski silicon wafer

    Lei Lin et al 2004 Semicond. Sci. Technol. 19 630

  9. Physics issues of compact drift optimized stellarators

    D.A. Spong et al 2001 Nucl. Fusion 41 711

  10. Controlling the universe

    Nick Evanson 2004 Phys. Educ. 39 407

View by subject




Export








Please login to access our web services, or create an account if you don't yet have one.

You must have cookies enabled in your web browser to be able to login.

Username
Password

Forgotten your password? Get a new one here.