Publication:
Test-particle model potentials for hydrogen-bonded complexes: Complexes formed from HCN, HF, H<inf>2</inf>O, NH<inf>3</inf>, HCONH<inf>2</inf>, HCONHCH<inf>3</inf>, guanine and cytosine

Issued Date

1991-10-15

Resource Type

Article

ISSN

03010104

DOI

10.1016/0301-0104(91)89012-Y

Other identifier(s)

2-s2.0-0000416794

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Chemical Physics. Vol.156, No.3 (1991), 439-456

Suggested Citation

Kritsana P. Sagarik, Vilaval Pongpituk, Supaporn Chaiyapongs, Phittaya Sisot Test-particle model potentials for hydrogen-bonded complexes: Complexes formed from HCN, HF, H<inf>2</inf>O, NH<inf>3</inf>, HCONH<inf>2</inf>, HCONHCH<inf>3</inf>, guanine and cytosine. Chemical Physics. Vol.156, No.3 (1991), 439-456. doi:10.1016/0301-0104(91)89012-Y Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/22019

Research Projects

Organizational Units

Authors

Journal Issue

Thesis

Title

Test-particle model potentials for hydrogen-bonded complexes: Complexes formed from HCN, HF, H<inf>2</inf>O, NH<inf>3</inf>, HCONH<inf>2</inf>, HCONHCH<inf>3</inf>, guanine and cytosine

Author(s)

Kritsana P. Sagarik
 Vilaval Pongpituk
 Supaporn Chaiyapongs
 Phittaya Sisot

Other Contributor(s)

Mahidol University

Abstract

An attempt has been made in this work to compute intermolecular potentials for molecular clusters possessing hydrogen bonds, using the test-particle model (T-model). The T-model potentials for small molecules such as HCN, HF, H2O and NH3are constructed and tested in the geometry optimization of dimers and some oligomers formed from these molecules. The results are in good agreement with those obtained from experiments and other theoretical methods. In order to extend the model to biologically active molecules, the interaction potentials for HCONH2, HCONHCH3, guanine and cytosine are calculated. From the computed potentials the hydration patterus are investigated and represented by the isoenergy contour maps. The transferability of the T-model parameters, especially for repulsion, is examined by using the parameters for HCONH2and CH4in HCONHCH3. © 1991.

Keyword(s)

Chemistry
 Physics and Astronomy

Availability

URI

https://repository.li.mahidol.ac.th/handle/123456789/22019

Collections

Scopus 1991-2000