Triplet electronic ground state of trimethylenemethane

Journal Article · Wed Jun 12 04:00:00 EDT 1974 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00819a007· OSTI ID:6286183

Yarkony, D R; Schaefer, III, H F

A nonempirical quantum mechanical study of the electronic structure of C(CH/sub 2/)/sub 3/ has been carried out. A double zeta basis set of contracted Gaussian functions was employed, and self-consistent-field wave functions were obtained for the triplet ground state. The planar (D/sub 3h/) configuration is predicted to lie 17 kcal/mol below below the orthogonal (C/sub 2v/) form. The electronic structure is discussed in terms of Mulliken populations and orbital perspective plots. Some preliminary results for the lowest singlet states are reported. 2 tables.

• Research Organization: Univ. of California, Berkeley
• OSTI ID: 6286183
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 96:12; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ALKENES
ELECTRONIC STRUCTURE
ENERGY LEVELS
FUNCTIONS
GAUSS FUNCTION
GROUND STATES
HYDROCARBONS
MECHANICS
ORGANIC COMPOUNDS
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
STRUCTURAL CHEMICAL ANALYSIS
WAVE FUNCTIONS