J. Montgomery

activity

20092022

most citedAt what chain length do unbranched alkanes prefer folded conformations?

79 citations · 417 across the 18 of their papers we have counts for

collaborators

Showing physics.chem-phShow all

14 papers · 1 filter

physics.chem-ph2022★ 3 cited

Model of Charge Transfer Collisions Between $C_{60}$ and Slow Ions

Jonathan Smucker, Mitchell Bredice, Robin Côté +5

A semi-classical model describing the charge transfer collisions of $C_{60}$ fullerene with different slow ions has been developed to explain available experimental data. This data…

physics.chem-ph2019★ 55 cited

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…

physics.chem-ph2016★ 16 cited

Predictive coupled-cluster isomer orderings for some Si $_{n}$ C $_{m}$ ( $m, n \leq 12$ ) 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 $Si_{12} C_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related p…

physics.chem-ph2015★ 1 cited

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…

physics.chem-ph2013★ 79 cited

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…

physics.chem-ph2013★ 7 cited

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…

physics.chem-ph2012★ 19 cited

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 $R^{- 8}$ have been calculated by the sum over states method using time dependent density fu…

physics.chem-ph2012★ 18 cited

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…

physics.chem-ph2012★ 13 cited

Ab initio potential curves for the X $^{2} Σ_{u}^{+}$ , A $^{2} Π_{u}$ and B $^{2} Σ_{g}^{+}$ states of Ca $_{2}^{+}$

Sandipan Banerjee, John A. Montgomery, Jason N. Byrd +2

We report \textit{ab initio} calculations of the X $^{2} Σ_{u}^{+}$ , A $^{2} Π_{u}$ and B $^{2} Σ_{g}^{+}$ states of the Ca $_{2}^{+}$ dimer. All electron CAS+MRCI calculations are performed for t…

physics.chem-ph2011★ 22 cited

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…

physics.chem-ph2011★ 5 cited

Long-range three-body atom-diatom potential for doublet Li $_{3}$

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 $^{2} A^{'}$ lithium trimer in the frozen diatom approximation using all electr…

physics.chem-ph2010

Ab initio potential curves for the X $^{2} Σ_{u}^{+}$ and B $^{2} Σ_{g}^{+}$ states of Be $_{2}^{+}$ : Existence of a double minimum

Sandipan Banerjee, Jason N. Byrd, Robin Côté +2

We report ab initio calculations of the X $^{2} Σ_{u}^{+}$ and B $^{2} Σ_{g}^{+}$ states of the Be $_{2}^{+}$ dimer. Full valence configuration interaction calculations were performed using…

physics.chem-ph2010★ 49 cited

Structure and thermochemistry of K $_{2}$ Rb, KRb $_{2}$ and K $_{2}$ Rb $_{2}$

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…

physics.chem-ph2009★ 9 cited

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…

Model of Charge Transfer Collisions Between C60​ and Slow Ions

Reaction blockading in charged-neutral excited-state chemistry at low collision energy

Predictive coupled-cluster isomer orderings for some Sin​Cm​ (m,n≤12) clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Computationally efficient double hybrid density functional theory using dual basis methods

At what chain length do unbranched alkanes prefer folded conformations?

Associative detachment of rubidium hydroxide

Long range forces between polar alkali diatoms aligned by external electric fields

Controllable binding of polar molecules and meta-stability of 1-D gases with attractive dipole forces

Ab initio potential curves for the X 2Σu+​, A 2Πu​ and B 2Σg+​ states of Ca2+​

Long range interactions between like homonuclear alkali metal diatoms

Long-range three-body atom-diatom potential for doublet Li3​

Ab initio potential curves for the X 2Σu+​ and B 2Σg+​ states of Be2+​: Existence of a double minimum

Structure and thermochemistry of K2​Rb, KRb2​ and K2​Rb2​

Potential energy surface of the 2A' Li2+Li doublet ground state

Model of Charge Transfer Collisions Between $C_{60}$ and Slow Ions

Predictive coupled-cluster isomer orderings for some Si $_{n}$ C $_{m}$ ( $m, n \leq 12$ ) clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Ab initio potential curves for the X $^{2} Σ_{u}^{+}$ , A $^{2} Π_{u}$ and B $^{2} Σ_{g}^{+}$ states of Ca $_{2}^{+}$

Long-range three-body atom-diatom potential for doublet Li $_{3}$

Ab initio potential curves for the X $^{2} Σ_{u}^{+}$ and B $^{2} Σ_{g}^{+}$ states of Be $_{2}^{+}$ : Existence of a double minimum

Structure and thermochemistry of K $_{2}$ Rb, KRb $_{2}$ and K $_{2}$ Rb $_{2}$