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pro vyhledávání: '"Pouchan, Claude"'
CCSD(T)-F12 calculations of the IR spectrum of cyanoacetylene HC3N beyond the harmonic approximation
Autor:
Dargelos, Alain, Pouchan, Claude
Publikováno v:
In Chemical Physics Letters September 2020 754
Autor:
Pouchan, Claude1 (AUTHOR) Claude.pouchan@univ-pau.fr, Dargelos, Alain1 (AUTHOR), Karamanis, Panaghiotis1 (AUTHOR)
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Nov2022, Vol. 141 Issue 11, p1-7. 7p.
Publikováno v:
In Chemical Physics Letters 16 May 2019 723:155-159
In this work we present an attractive least-squares fitting procedure to obtain a quartic force field by using energy, gradient and Hessian data arising from electronic wave function calculations on a suitably chosen grid of points. We use the experi
Externí odkaz:
http://arxiv.org/abs/physics/0303058
Publikováno v:
In Computational and Theoretical Chemistry 15 June 2012 990:100-105
Publikováno v:
In Chemical Physics Letters 2010 500(1):59-64
Publikováno v:
In Chemical Physics Letters 2010 498(1):134-139
Publikováno v:
In Chemical Physics Letters 2010 493(1):24-26
Publikováno v:
In Chemical Physics Letters 2009 480(1):31-36