A comparative study on seniority-based MO and VB calculations of the singlet and triplet energy gaps of open-shell molecules

2017 ◽  
Vol 1116 ◽  
pp. 86-91 ◽  
Author(s):  
Chen Zhou ◽  
Zhenhua Chen ◽  
Wei Wu
Keyword(s):  
Comparative Study ◽  
Open Shell ◽  
Triplet Energy ◽  
Energy Gaps

Singlet-Triplet Energy Gaps of Quinonoidal Dinitrenes

1996 ◽  
Vol 25 (2) ◽  
pp. 125-126 ◽  
Author(s):  
Shigeaki Nimura ◽  
Osamu Kikuchi ◽  
Tsuguyori Ohana ◽  
Akira Yabe ◽  
Masahiro Kaise
Keyword(s):  
Triplet Energy ◽  
Energy Gaps

Nitrogen analogues of Chichibabin's and Müller's hydrocarbons with small singlet–triplet energy gaps

2019 ◽  
Vol 55 (54) ◽  
pp. 7812-7815 ◽  
Author(s):  
Xiaoguang Hu ◽  
Hanjiao Chen ◽  
Lei Zhao ◽  
Maosheng Miao ◽  
Jiayue Han ◽  
...  
Keyword(s):  
Triplet Energy ◽  
Energy Gaps ◽  
Nitrogen Analogues

Nitrogen analogues of Chichibabin's and Müller's hydrocarbons exhibit small singlet–triplet energy gaps (ΔES–T from −1.05 to −1.27 kcal mol−1).

Singlet-triplet energy gaps in chlorine-substituted methylenes and silylenes

1990 ◽  
Vol 94 (18) ◽  
pp. 6963-6969 ◽  
Author(s):  
Seung Koo. Shin ◽  
William A. Goddard ◽  
J. L. Beauchamp
Keyword(s):  
Triplet Energy ◽  
Energy Gaps

scholarly journals Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione

2013 ◽  
Vol 2013 ◽  
pp. 1-11 ◽  
Author(s):  
Anoop kumar Pandey ◽  
Apoorva Dwivedi ◽  
Neeraj Misra
Keyword(s):  
Comparative Study ◽  
Normal Mode Analysis ◽  
Basis Set ◽  
Mode Analysis ◽  
Quantum Mechanical ◽  
Energy Gaps ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Derivatives Of ◽  
Homo Lumo

For 1,2-cyclobutanedione and cyclobutanone, we have carried out a comparative study of different methods like B3LYP, LSDA, and B3PW91 of DFT using 6-31G (d, p) basis set and MP2 method. On comparing these methods we find that B3PW91 method is closer to the experimental one. So by using B3PW91 method, we have made a comparative study of their structures, normal mode analysis, and other properties of the two derivatives of cyclobutane. The molecular HOMO, LUMO composition, their respective energy gaps, and MESP contours/surfaces have also been drawn to explain the activity of 1,2-cyclobutanedione and cyclobutanone.

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