Ab Initio Molecular Orbital Theory

Author: Warren J. Hehre
Publisher: Wiley-Interscience
Size: 22.69 MB
Format: PDF, Docs
View: 7055
Download Read Online
Describes and discusses the use of theoretical models as an alternative to experiment in making accurate predictions of chemical phenomena.

Computational Chemistry

Author: Errol G. Lewars
Publisher: Springer
ISBN: 3319309161
Size: 59.16 MB
Format: PDF, ePub
View: 6401
Download Read Online
This is the third edition of the successful text-reference book that covers computational chemistry.

Ab Initio Molecular Dynamics

Publisher: Cambridge University Press
Size: 65.45 MB
Format: PDF, Mobi
View: 3143
Download Read Online
Temperature dependence of the hyperfine coupling constant of the D3O radical:
A direct ab initio molecular dynamics (MD) study. Chemical Physics, 276:257–
262, 2002. [1425] H. Tachikawa and M. Igarashi. A direct ab initio dynamics study
on a gas phase SN2 reaction F− +CH3Cl → CH3 F+Cl−: Dynamics of near-
collinear collision. Chemical Physics Letters, 303:81–86, 1999. [1426] M.
Tachikawa. Multi-component molecular orbital theory for electrons and nuclei
including ...