Geometry and force constant determination from correlated wave functions for polyatomic molecules: Ground states of H2O and CH2

1972 ◽  
Vol 25 (4) ◽  
pp. 352-359 ◽  
Author(s):  
Donald R. McLaughlin ◽  
Charles F. Bender ◽  
Henry F. Schaefer
Keyword(s):  
Force Constant ◽  
Ground States ◽  
Polyatomic Molecules ◽  
Wave Functions ◽  
Constant Determination

scholarly journals Masses of fully heavy tetraquarks $$QQ {\bar{Q}} {\bar{Q}}$$ in an extended relativized quark model

2020 ◽  
Vol 80 (9) ◽  
Author(s):  
Qi-Fang Lü ◽  
Dian-Yong Chen ◽  
Yu-Bing Dong
Keyword(s):  
Quark Model ◽  
Mass Spectra ◽  
Ground States ◽  
Lhcb Collaboration ◽  
Wave Functions ◽  
Recent Measurement ◽  
Heavy Quarkonium ◽  
Radial Excitation ◽  
Broad Structure ◽  
Narrow Structure

AbstractInspired by recent measurement of possible fully charmed tetraquarks in LHCb Collaboration, we investigate the mass spectra of fully heavy tetraquarks $$QQ {\bar{Q}} {\bar{Q}}$$ Q Q Q ¯ Q ¯ in an extended relativized quark model. Our estimations indicate that the broad structure around 6.4 GeV should contain one or more ground states for $$cc {\bar{c}} {\bar{c}}$$ c c c ¯ c ¯ tetraquarks, while the narrow structure near 6.9 GeV can be categorized as the first radial excitation of $$cc {\bar{c}} {\bar{c}}$$ c c c ¯ c ¯ system. Moreover, with the wave functions of the tetraquarks and mesons, the strong decays of tetraquarks into heavy quarkonium pair are qualitatively discussed, which can be further checked by the LHCb and CMS Collaborations.

scholarly journals Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules

2006 ◽  
Vol 125 (1) ◽  
pp. 014109 ◽  
Author(s):  
Valerie Rodriguez-Garcia ◽  
Kiyoshi Yagi ◽  
Kimihiko Hirao ◽  
Suehiro Iwata ◽  
So Hirata
Keyword(s):  
Polyatomic Molecules ◽  
Wave Functions ◽  
Condon Factors ◽  
Franck Condon

Valence-bond studies of 4-electron 3-centre bonding units. I. The π-electrons of O3, NO2−, and CH2N2

1978 ◽  
Vol 56 (8) ◽  
pp. 1093-1101 ◽  
Author(s):  
Richard D. Harcourt ◽  
Walter Roso
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Valence Bond ◽  
Ground States ◽  
Wave Functions ◽  
Dipolar Cycloaddition ◽  
Cycloaddition Reactions ◽  
Electronic Mechanism ◽  
Increased Valence

Some ab-initio valence-bond wave-functions are reported for the π-electrons of the ground-states of O3, NO2−, and CH2N2. Examination of these wave-functions provides further support for the hypothesis that, for the ground-states of many electron-excess molecules, important valence-bond structures are those that are compatible with the electroneutrality principle, i.e. they carry either small or zero formal charges on each of the atoms. For O3 and CH2N2, the important valence-bond structures with zero atomic formal charges are [Formula: see text]Each of these structures has a 'long-bond' between non-adjacent atoms. The significance of 'long-bond' (or spin-paired diradical) structures for the electronic mechanism of 1,3-dipolar cycloaddition reactions is discussed and 'increased-valence' descriptions of the electronic structure of each molecule are presented. Some comments on the utility of 'increased-valence' structures are provided.

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