Premium
Computing vibrational properties in hydrogen‐bonded systems using quantum wavepacket ab initio molecular dynamics
Author(s) -
Iyengar Srinivasan S.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22417
Subject(s) - ab initio , wave packet , quantum , molecular dynamics , quantum dynamics , hydrogen molecule , chemistry , hydrogen , computational chemistry , physics , quantum mechanics
The recently developed quantum wavepacket ab initio molecular dynamics method is discussed. The approach combines quantum wavepacket dynamics with ab initio molecular dynamics and is useful in studying problems where nuclear quantum effects play an important role. Computational bottlenecks and associated solutions are outlined. Chemical applications dealing with vibrational properties in hydrogen‐bonded clusters are discussed. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009