Full valence complete active space SCF, multireference CI, and density functional calculations of 1A1—3B1 singlet—triplet gaps for the valence-isoelectronic series BH-2, CH2, NH+2, AlH-2, SiH2, PH+2, GaH-2, GeH2, and AsH+2-Reference-Cited by-同舟云学术

Full valence complete active space SCF, multireference CI, and density functional calculations of 1A1—3B1 singlet—triplet gaps for the valence-isoelectronic series BH-2, CH2, NH+2, AlH-2, SiH2, PH+2, GaH-2, GeH2, and AsH+2

Published:1994-02 Issue:5-6 Volume:218 Page:387-394
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Cramer Christopher J.,Dulles Frederic J.,Storer Joey W.,Worthington Sharon E.

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference45 articles.

1. Methylene: A Paradigm for Computational Quantum Chemistry

2. Geometry and singlet-triplet energy gap in methylene: a critical review of experimental and theoretical determinations

3. Theoretical Chemistry Comes Alive: Full Partner with Experiment

4. Accurate theoretical estimates of the electron affinities of AHn molecules by isogyric comparisons. Proton affinities of AHn− anions

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