79 citations · 417 across the 18 of their papers we have counts for
18 papers
Model of Charge Transfer Collisions Between and Slow Ions
Jonathan Smucker, Mitchell Bredice, Robin Côté +5
A semi-classical model describing the charge transfer collisions of fullerene with different slow ions has been developed to explain available experimental data. This data…
Photoassociation of ultracold long-range polyatomic molecules
Marko Gacesa, Jason N. Byrd, Jonathan Smucker +2
We explore the feasibility of optically forming long-range tetratomic and larger polyatomic molecules in their ground electronic state from ultracold pairs of polar molecules align…
Reaction blockading in charged-neutral excited-state chemistry at low collision energy
Prateek Puri, Michael Mills, Ionel Simbotin +5
We study an excited atom-polar molecular ion chemical reaction (Ca + BaCl) at low temperature by utilizing a hybrid atom-ion trapping system. The reaction rate and product…
Synthesis of mixed hypermetallic oxide BaOCa from laser-cooled reagents in an atom-ion hybrid trap
Prateek Puri, Michael Mills, Christian Schneider +5
Hypermetallic alkaline earth (M) oxides of formula MOM have been studied under plasma conditions that preclude insight into their formation mechanism. We present here the applicati…
Predictive coupled-cluster isomer orderings for some SiC () clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks
Jason N. Byrd, Jesse J. Lutz, Yifan Jin +7
The accurate determination of the preferred isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related p…
Production of NaCa molecular ions in the ground state from cold atom-ion mixtures by photoassociation via an intermediate state
Marko Gacesa, John A. Montgomery, H. Harvey Michels +1
We present a theoretical analysis of optical pathways for formation of cold Ca(S)Na(S) molecular ions via an intermediate state. The formation schemes are based on ab i…
Computationally efficient double hybrid density functional theory using dual basis methods
Jason N. Byrd, John A. Montgomery
We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP…
At what chain length do unbranched alkanes prefer folded conformations?
Jason N. Byrd, Rodney Bartlett, John A Montgomery
Short unbranched alkanes are known to prefer linear conformations, while long unbranched alkanes are folded. It is not known with certainty at what chain length the linear conforma…
Associative detachment of rubidium hydroxide
Jason N. Byrd, H. Harvey Michels, John A. Montgomery +1
We performed calculations of the optimized structure, harmonic vibrational frequencies and dissociation energies of RbOH and its anion, and investigate the interactions between Rb…
A QM/MM approach for the study of monolayer-protected gold clusters
Sandipan Banerjee, John A. Montgomery, José A. Gascón
We report the development and implementation of hybrid methods that combine quantum mechanics (QM) with molecular mechanics (MM) to theoretically characterize thiolated gold cluste…
Long range forces between polar alkali diatoms aligned by external electric fields
Jason N. Byrd, John A. Montgomery, Robin Côté
Long range electrostatic, induction and dispersion coefficients including terms of order have been calculated by the sum over states method using time dependent density fu…
Controllable binding of polar molecules and meta-stability of 1-D gases with attractive dipole forces
Jason N. Byrd, John A. Montgomery, Robin Côté
We explore one-dimensional (1-D) samples of ultracold polar molecules with attractive dipole-dipole interactions and show the existence of a repulsive barrier due to a strong quadr…
Ab initio potential curves for the X , A and B states of Ca
Sandipan Banerjee, John A. Montgomery, Jason N. Byrd +2
We report \textit{ab initio} calculations of the X , A and B states of the Ca dimer. All electron CAS+MRCI calculations are performed for t…
Long range interactions between like homonuclear alkali metal diatoms
Jason N. Byrd, Robin Cote, John A. Montgomery
Long range electrostatic and van der Waals coefficients up to terms of order R-8 have been evaluated by the sum over states method using ab initio and time dependent density functi…
Long-range three-body atom-diatom potential for doublet Li
Jason N. Byrd, John A. Montgomery, H. Harvey Michels +1
An accurate long-range {\em ab initio} potential energy surface has been calculated for the ground state lithium trimer in the frozen diatom approximation using all electr…
Ab initio potential curves for the X and B states of Be: Existence of a double minimum
Sandipan Banerjee, Jason N. Byrd, Robin Côté +2
We report ab initio calculations of the X and B states of the Be dimer. Full valence configuration interaction calculations were performed using…
Structure and thermochemistry of KRb, KRb and KRb
Jason N. Byrd, John A. Montgomery, Robin Côté
The formation and interaction of ultracold polar molecules is a topic of active research. Understanding possible reaction paths and molecular combinations requires accurate studies…
Potential energy surface of the 2A' Li2+Li doublet ground state
Jason N. Byrd, John A. Montgomery, H. Harvey Michels +1
The lowest doublet electronic state for the lithium trimer (2A') is calculated for use in three-body scattering calculations using the valence electron FCI method with atomic cores…