Potential Energy Surface And Bound States Of The NH3-Ar And ND3 ...

Clipboard, Search History, and several other advanced features are temporarily unavailable. Skip to main page content Dot gov

The .gov means it’s official. Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure. The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation pubmed logo Search: Search Advanced Clipboard User Guide Save Email Send to
  • Clipboard
  • My Bibliography
  • Collections
  • Citation manager
Display options Display options Format Abstract PubMed PMID

Save citation to file

Format: Summary (text) PubMed PMID Abstract (text) CSV Create file Cancel

Email citation

Subject: 1 selected item: 25494745 - PubMed To: From: Format: Summary Summary (text) Abstract Abstract (text) MeSH and other data Send email Cancel

Add to Collections

  • Create a new collection
  • Add to an existing collection
Name your collection: Name must be less than 100 characters Choose a collection: Unable to load your collection due to an error Please try again Add Cancel

Add to My Bibliography

  • My Bibliography
Unable to load your delegates due to an error Please try again Add Cancel

Your saved search

Name of saved search: Search terms: Test search terms Would you like email updates of new search results? Saved Search Alert Radio Buttons
  • Yes
  • No
Email: (change) Frequency: Monthly Weekly Daily Which day? The first Sunday The first Monday The first Tuesday The first Wednesday The first Thursday The first Friday The first Saturday The first day The first weekday Which day? Sunday Monday Tuesday Wednesday Thursday Friday Saturday Report format: Summary Summary (text) Abstract Abstract (text) PubMed Send at most: 1 item 5 items 10 items 20 items 50 items 100 items 200 items Send even when there aren't any new results Optional text in email: Save Cancel

Create a file for external citation management software

Create file Cancel

Your RSS Feed

Name of RSS Feed: Number of items displayed: 5 10 15 20 50 100 Create RSS Cancel RSS Link Copy

Full text links

full text provider logo Silverchair Information Systems Full text links

Actions

CiteCollectionsAdd to Collections
  • Create a new collection
  • Add to an existing collection
Name your collection: Name must be less than 100 characters Choose a collection: Unable to load your collection due to an errorPlease try again Add Cancel Display options Display options Format AbstractPubMedPMID

Share

  • Permalink Copy

Page navigation

  • Title & authors
  • Abstract
  • Similar articles
  • Cited by
  • Related information
  • LinkOut - more resources
Title & authors Abstract Similar articles Cited by Related information LinkOut - more resources Full text links CiteDisplay options Display options Format AbstractPubMedPMID

Abstract

A new, four-dimensional potential energy surface for the interaction of NH3 and ND3 with Ar is computed using the coupled-cluster method with single, double, and perturbative triple excitations and large basis sets. The umbrella motion of the ammonia molecule is explicitly taken into account. The bound states of both NH3-Ar and ND3-Ar are calculated on this potential for total angular momentum values from J = 0 to 10, with the inclusion of Coriolis interactions. The energies and splittings of the rovibrational levels are in excellent agreement with the extensive high-resolution spectroscopic data accumulated over the years in the infrared and microwave regions for both complexes, which demonstrates the quality of the potential energy surface.

PubMed Disclaimer

Similar articles

  • Scattering of NH3 and ND3 with rare gas atoms at low collision energy. Loreau J, van der Avoird A. Loreau J, et al. J Chem Phys. 2015 Nov 14;143(18):184303. doi: 10.1063/1.4935259. J Chem Phys. 2015. PMID: 26567658
  • Exploring the new three-dimensional ab initio interaction energy surface of the Ar-HF complex: rovibrational calculations for Ar-HF and Ar-DF with vibrationally excited diatoms. Jankowski P. Jankowski P. J Chem Phys. 2008 Apr 21;128(15):154311. doi: 10.1063/1.2906130. J Chem Phys. 2008. PMID: 18433213
  • Potential energy surface and rovibrational states of the ground Ar-HI complex. Prosmiti R, López-López S, García-Vela A. Prosmiti R, et al. J Chem Phys. 2004 Apr 8;120(14):6471-7. doi: 10.1063/1.1665467. J Chem Phys. 2004. PMID: 15267536
  • Calculations on noncovalent interactions and databases of benchmark interaction energies. Hobza P. Hobza P. Acc Chem Res. 2012 Apr 17;45(4):663-72. doi: 10.1021/ar200255p. Epub 2012 Jan 6. Acc Chem Res. 2012. PMID: 22225511 Review.
  • Noncovalently bound molecular complexes beyond diatom-diatom systems: full-dimensional, fully coupled quantum calculations of rovibrational states. Felker PM, Bačić Z. Felker PM, et al. Phys Chem Chem Phys. 2022 Oct 19;24(40):24655-24676. doi: 10.1039/d2cp04005k. Phys Chem Chem Phys. 2022. PMID: 36214258 Review.
See all similar articles

Cited by

  • Concerning the Role of σ-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands. Borocci S, Grandinetti F, Sanna N. Borocci S, et al. Molecules. 2021 Jul 24;26(15):4477. doi: 10.3390/molecules26154477. Molecules. 2021. PMID: 34361629 Free PMC article.

Related information

  • MedGen

LinkOut - more resources

  • Full Text Sources

    • Silverchair Information Systems
  • Other Literature Sources

    • scite Smart Citations
  • Research Materials

    • NCI CPTC Antibody Characterization Program
Full text links [x] full text provider logo Silverchair Information Systems [x] Cite Copy Download .nbib .nbib Format: AMA APA MLA NLM Send To
  • Clipboard
  • Email
  • Save
  • My Bibliography
  • Collections
  • Citation Manager
[x]

NCBI Literature Resources

MeSH PMC Bookshelf Disclaimer

The PubMed wordmark and PubMed logo are registered trademarks of the U.S. Department of Health and Human Services (HHS). Unauthorized use of these marks is strictly prohibited.

Từ khóa » Nh3 Chimie