Simultaneous Evaluation of Multiple Rotationally Excited States of H3+, H3O+, and CH5+Using Diffusion Monte Carlo

Andrew S. Petit; Jason E. Ford; Anne B. McCoy

doi:10.1021/jp408821a

Simultaneous Evaluation of Multiple Rotationally Excited States of H3+, H3O+, and CH5+Using Diffusion Monte Carlo

The Journal of Physical Chemistry A ◽

10.1021/jp408821a ◽

2013 ◽

Vol 118 (35) ◽

pp. 7206-7220 ◽

Cited By ~ 8

Author(s):

Andrew S. Petit ◽

Jason E. Ford ◽

Anne B. McCoy

Keyword(s):

Monte Carlo ◽

Excited States ◽

Diffusion Monte Carlo ◽

Simultaneous Evaluation

Download Full-text

SIMULTANEOUS EVALUATION OF MULTIPLE ROTATIONALLY EXCITED STATES OF FLOPPY MOLECULES USING DIFFUSION MONTE CARLO

Proceedings of the 69th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2014.rc01 ◽

2014 ◽

Author(s):

Anne McCoy ◽

Andrew Petit ◽

Melanie Marlett ◽

Jason Ford

Keyword(s):

Monte Carlo ◽

Excited States ◽

Diffusion Monte Carlo ◽

Simultaneous Evaluation ◽

Floppy Molecules

Download Full-text

Systematic reduction of sign errors in many-body problems: Generalization of self-healing diffusion Monte Carlo to excited states

Physical Review B ◽

10.1103/physrevb.80.125110 ◽

2009 ◽

Vol 80 (12) ◽

Cited By ~ 7

Author(s):

Fernando Agustín Reboredo

Keyword(s):

Monte Carlo ◽

Excited States ◽

Self Healing ◽

Many Body ◽

Diffusion Monte Carlo ◽

Systematic Reduction

Download Full-text

Correction to “Diffusion Monte Carlo Approaches for Evaluating Rotationally Excited states of Symmetric Top Molecules: Application to H3O+and D3O+”

The Journal of Physical Chemistry A ◽

10.1021/jp2064886 ◽

2011 ◽

Vol 115 (33) ◽

pp. 9325-9327 ◽

Cited By ~ 4

Author(s):

Andrew S. Petit ◽

Anne B. McCoy

Keyword(s):

Monte Carlo ◽

Excited States ◽

Diffusion Monte Carlo ◽

Symmetric Top Molecules

Download Full-text

Calculating rovibrationally excited states of H2D+ and HD2+ by combination of fixed node and multi-state rotational diffusion Monte Carlo

Chemical Physics Letters ◽

10.1016/j.cplett.2015.12.030 ◽

2016 ◽

Vol 645 ◽

pp. 15-19 ◽

Cited By ~ 4

Author(s):

Jason E. Ford ◽

Anne B. McCoy

Keyword(s):

Monte Carlo ◽

Excited States ◽

Rotational Diffusion ◽

Diffusion Monte Carlo ◽

Fixed Node

Download Full-text

Characterizing Excited States of CH5+with Diffusion Monte Carlo†

The Journal of Physical Chemistry A ◽

10.1021/jp709828v ◽

2008 ◽

Vol 112 (10) ◽

pp. 2058-2064 ◽

Cited By ~ 20

Author(s):

Charlotte E. Hinkle ◽

Anne B. McCoy

Keyword(s):

Monte Carlo ◽

Excited States ◽

Diffusion Monte Carlo

Download Full-text

Vibrational Excited States by Diffusion Monte Carlo

ACS Symposium Series - Advances in Quantum Monte Carlo ◽

10.1021/bk-2007-0953.ch011 ◽

2006 ◽

pp. 147-164 ◽

Cited By ~ 8

Author(s):

Anne B. McCoy

Keyword(s):

Monte Carlo ◽

Excited States ◽

Diffusion Monte Carlo

Download Full-text

Ground and excited states of the complex of CO with water: A diffusion Monte Carlo study

The Journal of Chemical Physics ◽

10.1063/1.472967 ◽

1996 ◽

Vol 105 (23) ◽

pp. 10387-10397 ◽

Cited By ~ 34

Author(s):

P. Sandler ◽

V. Buch ◽

J. Sadlej

Keyword(s):

Monte Carlo ◽

Excited States ◽

Monte Carlo Study ◽

Diffusion Monte Carlo

Download Full-text

Diffusion Monte Carlo for excited states: Application to liquid helium

Microscopic Quantum Many-Body Theories and Their Applications - Lecture Notes in Physics ◽

10.1007/bfb0104531 ◽

2008 ◽

pp. 359-379

Author(s):

Jordi Boronat

Keyword(s):

Monte Carlo ◽

Liquid Helium ◽

Excited States ◽

Diffusion Monte Carlo

Download Full-text

Diffusion Monte Carlo Approaches for Evaluating Rotationally Excited States of Symmetric Top Molecules: Application to H3O+and D3O+†

The Journal of Physical Chemistry A ◽

10.1021/jp905098k ◽

2009 ◽

Vol 113 (45) ◽

pp. 12706-12714 ◽

Cited By ~ 17

Author(s):

Andrew S. Petit ◽

Anne B. McCoy

Keyword(s):

Monte Carlo ◽

Excited States ◽

Diffusion Monte Carlo ◽

Symmetric Top Molecules

Download Full-text

Diffusion Monte Carlo method with symmetry-constrained variational principle for degenerate excited states

Physical Review B ◽

10.1103/physrevb.83.195118 ◽

2011 ◽

Vol 83 (19) ◽

Cited By ~ 3

Author(s):

Paul G. Hipes

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Variational Principle ◽

Excited States ◽

Diffusion Monte Carlo ◽

Diffusion Monte Carlo Method

Download Full-text