scholarly journals Production of ultracold CaCCH and SrCCH molecules by direct laser cooling: A theoretical study based on accurate ab initio calculations

2021 ◽  
Author(s):  
Wensha Xia ◽  
Haitao Ma ◽  
Wensheng Bian
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Laser Cooling ◽  
Theoretical Study ◽  
Direct Laser

Theoretical study of laser cooling of TlF+ molecular ion

2020 ◽  
Author(s):  
Wael Chmaisani ◽  
Soumaya Hashem Elmoussaoui
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Laser Cooling ◽  
Theoretical Study ◽  
Structure Study ◽  
Molecular Ion

The feasibility of the thallium monofluoride TlF+ molecular ion towards laser cooling is brought into focus throughout an electronic structure study. Ab-initio calculations are carried out to investigate the four...

Direct Laser Cooling Schemes for the Triatomic SOH and SeOH Molecules Based on Ab Initio Electronic Properties

2020 ◽  
Author(s):  
Li Liu ◽  
Chuan-Lu Yang ◽  
Zhaopeng Sun ◽  
Meishan Wang ◽  
Xiano-Guang Ma
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Electronic Properties ◽  
Laser Cooling ◽  
Promising Method ◽  
Optical Scheme ◽  
Electronic And Optical Properties ◽  
Cold Molecules ◽  
Direct Laser

The direct laser cooling is a very promising method to obtain cold molecules for various applications. However, a molecule with satisfactory electronic and optical properties for the optical scheme is...

Synthesis, spectroscopy, electrochemistry and thermal study of vanadyl tridentate Schiff base complexes: theoretical study of the structures of compounds by ab initio calculations

2012 ◽  
Vol 10 (2) ◽  
pp. 347-355 ◽  
Author(s):  
Ali Hossein Kianfar ◽  
Sanam Asl Khademi ◽  
Roghaye Hashemi Fath ◽  
Mahmoud Roushani ◽  
Mojtaba Shamsipur
Keyword(s):  
Schiff Base ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Study ◽  
Thermal Study ◽  
Schiff Base Complexes ◽  
Tridentate Schiff Base

Theoretical Study of Dinitrogen Activation in Dinuclear V(II) and V(III) Hexacoordinated Complexes: Ab Initio Calculations on Various Model Compounds

1995 ◽  
Vol 34 (13) ◽  
pp. 3410-3417 ◽  
Author(s):  
Nazzareno Re ◽  
Marzio Rosi ◽  
Antonio Sgamellotti ◽  
Carlo Floriani
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Study ◽  
Model Compounds

Theoretical study of structures, energetics, and electronic properties of small urea clusters by ab initio calculations

1997 ◽  
Vol 67 (1-4) ◽  
pp. 453
Author(s):  
R.V. Belosludov ◽  
Zhi-Qiang Li ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Theoretical Study

Theoretical study of O - > X (S, Se, Te) coordination in organic compounds

1998 ◽  
Vol 76 (6) ◽  
pp. 776-788 ◽  
Author(s):  
Ruslan M Minyaev ◽  
Vladimir I Minkin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Organic Compounds ◽  
Theoretical Study ◽  
Intramolecular Coordination ◽  
Chalcogen Atom ◽  
Structural Peculiarities

Ab initio (RHF/LanL2DZ, MP2(fc)/LanL2DZ, MP2(fc)/6-31G**, and MP2(fc)/6-311++G**) calculations were performed for a series of β -chalcogenovinylaldehydes, 1,6-dioxa-6a-chalcogenopentalenes, and bimolecular complexes of formaldehyde with chalcogen hydrides and chlorides. The calculations reproduce well the existence and experimentally observed structural peculiarities of the intra- and intermolecular Ο - > chalcogen attractive interactions that stabilize the hypervalent T-shaped bond configuration at a chalcogen atom. These interactions increase in the order S, Se, Te and with the increasing electronegativity of a substituent attached to the chalcogen center. The ab initio calculations performed predict the existence of sufficiently stable bimolecular complexes H2CO . . .XR1R2 (X = S, Se, Te; R1, R2 = H, Cl) with a complexation energy comparable to the energy of a strong hydrogen bond.Key words: ab initio calculations, chalcogen-containing compounds, intramolecular coordination.

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