Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation-Reference-Cited by-同舟云学术

Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation

Published:2016-12-14 Issue:22 Volume:145 Page:224110
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Manzhos Sergei¹,Carrington Tucker²^ORCID

Affiliation:

1. Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, 117576 Singapore

2. Chemistry Department, Queen’s University, Kingston, Ontario K7L 3N6, Canada

Funder

Natural Sciences and Engineering Research Council of Canada (NSERC)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4971295

Reference71 articles.

1. The variational method for the calculation of RO-vibrational energy levels

2. The calculation of the vibration-rotation energies of triatomic molecules using scattering coordinates

3. Variational quantum approaches for computing vibrational energies of polyatomic molecules

4. The collocation method for bound solutions of the Schrödinger equation

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