Equilibrium inversion barrier of NH3from extrapolated coupled-cluster pair energies-Reference-Cited by-同舟云学术

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Equilibrium inversion barrier of NH3from extrapolated coupled-cluster pair energies

Published:2001-07-27 Issue:13 Volume:22 Page:1306-1314
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Klopper Wim,Samson Claire C. M.,Tarczay György,Császár Attila G.

Funder

The Royal Netherlands Academy of Arts and Sciences

Hungarian Ministry of Culture and Education

Scientific Research Fund of Hungary

Academic Computing Services Amsterdam (SARA)

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference62 articles.

1. The calculation of force constants and normal coordinates—IV XH4 and XH3 molecules

2. An ab initio SCF-LCAO-MO study of the nitrogen inversion barriers in ammonia and in ethylenimine

3. Inversion barriers by the MINDO [modified intermediate neglect of differential overlap] method

4. Ab initio calculation of the inversion barrier in ammonia

5. Electronic Structure and Inversion Barrier of Ammonia

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