Very accurate potential energy curve of the He 2 + ion

Wei Cheng Tung, Michele Pavanello, Ludwik Adamowicz

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

A very accurate ground-state potential energy curve (PEC) of the He 2+ molecule is calculated with 1200 explicitly correlated Gaussian functions with shifted centers in the range between 0.9 and 100 a 0. The calculations include the adiabatic corrections determined for the 3He 4He +, 3 He 2+, and 4 He 2+ isotopologues. The absolute accuracy of the PEC is better than 0.05cm -1 and that of the adiabatic corrections is around 0.01cm -1. The depths of the PECs augmented with the adiabatic corrections for the three isotopologues are: 19956.708cm -1 for 4 He 2+, 19957.054cm -1 for 3He 4He +, and 19957.401cm -1 for 3 He 2+. The rovibrational energies are also determined. For 3He 4He + the computed rovibrational transitions corresponding to the = 1-0 band differ from the experiment by less than 0.005cm -1. For the rovibrational transitions corresponding to the = 23-22 band the difference is around 0.012cm -1. Presently, this represents the best agreement between theory and experiment for He 2+.

Original languageEnglish (US)
Article number104309
JournalJournal of Chemical Physics
Volume136
Issue number10
DOIs
StatePublished - Mar 14 2012
Externally publishedYes

Fingerprint

Potential energy
potential energy
Ions
curves
Ground state
ions
Experiments
Molecules
ground state
molecules
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Tung, Wei Cheng ; Pavanello, Michele ; Adamowicz, Ludwik. / Very accurate potential energy curve of the He 2 + ion. In: Journal of Chemical Physics. 2012 ; Vol. 136, No. 10.
@article{9d4100bbeb9444bd82fa140a2b555e55,
title = "Very accurate potential energy curve of the He 2 + ion",
abstract = "A very accurate ground-state potential energy curve (PEC) of the He 2+ molecule is calculated with 1200 explicitly correlated Gaussian functions with shifted centers in the range between 0.9 and 100 a 0. The calculations include the adiabatic corrections determined for the 3He 4He +, 3 He 2+, and 4 He 2+ isotopologues. The absolute accuracy of the PEC is better than 0.05cm -1 and that of the adiabatic corrections is around 0.01cm -1. The depths of the PECs augmented with the adiabatic corrections for the three isotopologues are: 19956.708cm -1 for 4 He 2+, 19957.054cm -1 for 3He 4He +, and 19957.401cm -1 for 3 He 2+. The rovibrational energies are also determined. For 3He 4He + the computed rovibrational transitions corresponding to the = 1-0 band differ from the experiment by less than 0.005cm -1. For the rovibrational transitions corresponding to the = 23-22 band the difference is around 0.012cm -1. Presently, this represents the best agreement between theory and experiment for He 2+.",
author = "Tung, {Wei Cheng} and Michele Pavanello and Ludwik Adamowicz",
year = "2012",
month = "3",
day = "14",
doi = "10.1063/1.3692800",
language = "English (US)",
volume = "136",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "10",

}

Very accurate potential energy curve of the He 2 + ion. / Tung, Wei Cheng; Pavanello, Michele; Adamowicz, Ludwik.

In: Journal of Chemical Physics, Vol. 136, No. 10, 104309, 14.03.2012.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Very accurate potential energy curve of the He 2 + ion

AU - Tung, Wei Cheng

AU - Pavanello, Michele

AU - Adamowicz, Ludwik

PY - 2012/3/14

Y1 - 2012/3/14

N2 - A very accurate ground-state potential energy curve (PEC) of the He 2+ molecule is calculated with 1200 explicitly correlated Gaussian functions with shifted centers in the range between 0.9 and 100 a 0. The calculations include the adiabatic corrections determined for the 3He 4He +, 3 He 2+, and 4 He 2+ isotopologues. The absolute accuracy of the PEC is better than 0.05cm -1 and that of the adiabatic corrections is around 0.01cm -1. The depths of the PECs augmented with the adiabatic corrections for the three isotopologues are: 19956.708cm -1 for 4 He 2+, 19957.054cm -1 for 3He 4He +, and 19957.401cm -1 for 3 He 2+. The rovibrational energies are also determined. For 3He 4He + the computed rovibrational transitions corresponding to the = 1-0 band differ from the experiment by less than 0.005cm -1. For the rovibrational transitions corresponding to the = 23-22 band the difference is around 0.012cm -1. Presently, this represents the best agreement between theory and experiment for He 2+.

AB - A very accurate ground-state potential energy curve (PEC) of the He 2+ molecule is calculated with 1200 explicitly correlated Gaussian functions with shifted centers in the range between 0.9 and 100 a 0. The calculations include the adiabatic corrections determined for the 3He 4He +, 3 He 2+, and 4 He 2+ isotopologues. The absolute accuracy of the PEC is better than 0.05cm -1 and that of the adiabatic corrections is around 0.01cm -1. The depths of the PECs augmented with the adiabatic corrections for the three isotopologues are: 19956.708cm -1 for 4 He 2+, 19957.054cm -1 for 3He 4He +, and 19957.401cm -1 for 3 He 2+. The rovibrational energies are also determined. For 3He 4He + the computed rovibrational transitions corresponding to the = 1-0 band differ from the experiment by less than 0.005cm -1. For the rovibrational transitions corresponding to the = 23-22 band the difference is around 0.012cm -1. Presently, this represents the best agreement between theory and experiment for He 2+.

UR - http://www.scopus.com/inward/record.url?scp=84858978041&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84858978041&partnerID=8YFLogxK

U2 - 10.1063/1.3692800

DO - 10.1063/1.3692800

M3 - Article

C2 - 22423840

AN - SCOPUS:84858978041

VL - 136

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 10

M1 - 104309

ER -