Complete active space scf (cas scf) calculations on the equilibrium geometry and vibrational spectrum of the hno molecule in its lowest 1a', 1a“ and 3a” states-Reference-Cited by-同舟云学术

Complete active space scf (cas scf) calculations on the equilibrium geometry and vibrational spectrum of the hno molecule in its lowest 1a', 1a“ and 3a” states

Published:1982-01 Issue:5-6 Volume:85 Page:542-548
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Heiberg A.,Almlöf J.

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference27 articles.

1. Investigations on the Unrestricted Hartree–Fock Method as a Tool for Computing Potential Surfaces

2. Theoretical study of the electronic spectrum of HNO using SCF and CI calculations

3. Potential energy curves of low-lying states of HNO

4. Ab initio MRD-CI study on low-lying electronic states in the HNO, NOH isomers

5. Potential-energy surfaces of low-lying states of HNO

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3. The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO–NOH system: Energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions;The Journal of Chemical Physics;2012-04-28

4. Global ab initio potential energy surfaces for both the ground (X̃1A′) and excited (Ã1A′′) electronic states of HNO and vibrational states of the Renner-Teller Ã1A′′–X̃1A′system;The Journal of Chemical Physics;2011-09-14

5. A global ab initio potential energy surface for HNO (a3A″) and quantum mechanical studies of vibrational states and reaction dynamics;The Journal of Chemical Physics;2011-05-21