HDO–CO Complex: D-Bonded and H-Bonded Isomers and Intra- and Intermolecular Rovibrational States from Full-Dimensional and Fully Coupled Quantum Calculations

2021 ◽  
Vol 125 (4) ◽  
pp. 980-989
Author(s):  
Peter M. Felker ◽  
Zlatko Bačić
Keyword(s):  
Quantum Calculations ◽  
Rovibrational States ◽  
Fully Coupled

HCl–H2O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts

2021 ◽  
Vol 23 (12) ◽  
pp. 7101-7114
Author(s):  
Yang Liu ◽  
Jun Li ◽  
Peter M. Felker ◽  
Zlatko Bačić
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Quantum Calculations ◽  
Vibrational States ◽  
Frequency Shifts ◽  
Fully Coupled

The present work reports a new full-dimensional potential energy surface (PES) of the HCl–H2O dimer, and the first fully coupled 9D quantum calculations of the intra- and intermolecular vibrational states of the complex, utilizing this PES.

Quantum calculations of inelastic scattering of HCN and HNC by Ar

1996 ◽  
Vol 88 (1) ◽  
pp. 21-32 ◽  
Author(s):  
JOEL BOWMAN ◽  
D.ANNAPURNA PADMAVATHI
Keyword(s):  
Inelastic Scattering ◽  
Quantum Calculations

Quantum Calculation of Proton and Other Charge Transfer Steps in Voltage Sensing in the Kv1.2 Channel

2019 ◽  
Author(s):  
Alisher M Kariev ◽  
Michael Green
Keyword(s):  
Charge Transfer ◽  
Energy Charge ◽  
Quantum Calculation ◽  
Quantum Calculations ◽  
Gating Current ◽  
Transmembrane Segment ◽  
Voltage Sensing ◽  
Standard Models ◽  
Charge Displacement ◽  
Voltage Sensing Domain

Quantum calculations on 976 atoms of the voltage sensing domain of the K<sub>v</sub>1.2 channel, with protons in several positions, give energy, charge transfer, and other properties. Motion of the S4 transmembrane segment that accounts for gating current in standard models is shown not to occur; there is H<sup>+ </sup>transfer instead. The potential at which two proton positions cross in energy approximately corresponds to the gating potential for the channel. The charge displacement seems approximately correct for the gating current. Two mutations are accounted for (Y266F, R300cit, cit =citrulline). The primary conclusion is that voltage sensing depends on H<sup>+</sup> transfer, not motion of arginine charges.

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