プロトン化水クラスターのグラフ表示と安定構造の網羅的探索

赤瀬 大; 相田 美砂子; 寺前 裕之

doi:10.11545/ciqs.2013.0.P4.0

36th Symposium on Chemical Information and Computer Sciences, Tsukuba

DOI https://doi.org/10.11545/ciqs.2013.0.P4.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

Graph representation and comprehensive search of local minimum structures of protonated water clusters

Dai Akase, *Misako Aida, Hiroyuki Teramae

Author information

Keywords: protonated water cluster, enumeration, Hamiltonian algorithm, molecular orbital, molecular dynamics

CONFERENCE PROCEEDINGS FREE ACCESS

Pages P4

Details

Abstract

A rooted digraph is regarded as a protonated water (PW) cluster, and a hydrogen bond (H-B) matrix can represent a rooted digraph. All possible topology-distinct patterns corresponding to PW clusters containing up to 8 water molecules were enumerated by using H-B matrices. We apply the Hamiltonian algorithm combined with ab initio molecular orbital calculations to the optimization of molecular structures for PW clusters up to octamers.

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