The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH -

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Abstract

The spectroscopic constants of AlH, AlH + and AlH -, as well as their counterparts with H/D isotopic substitution, were obtained at the frozen core Full-CI/CBS limit and corrected for the core-correlation, relativistic and diagonal Born–Oppenheimer contributions, calculated by means of different high-level computational methods. On the basis of the obtained values, some accepted experimental result for these astrochemically relevant species is questioned.
Lingua originaleEnglish
pagine (da-a)1-9
Numero di pagine9
RivistaTheoretical Chemistry Accounts
Volume136
Stato di pubblicazionePublished - 2017

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Computational methods
Substitution reactions
substitutes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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title = "The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH -",
abstract = "The spectroscopic constants of AlH, AlH + and AlH -, as well as their counterparts with H/D isotopic substitution, were obtained at the frozen core Full-CI/CBS limit and corrected for the core-correlation, relativistic and diagonal Born–Oppenheimer contributions, calculated by means of different high-level computational methods. On the basis of the obtained values, some accepted experimental result for these astrochemically relevant species is questioned.",
keywords = "Aluminum hydrides, Astrochemistry, Physical and Theoretical Chemistry, Roto-vibrational spectroscopy",
author = "Nerina Armata and Antonio Prestianni and Francesco Ferrante",
year = "2017",
language = "English",
volume = "136",
pages = "1--9",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer New York",

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TY - JOUR

T1 - The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH -

AU - Armata, Nerina

AU - Prestianni, Antonio

AU - Ferrante, Francesco

PY - 2017

Y1 - 2017

N2 - The spectroscopic constants of AlH, AlH + and AlH -, as well as their counterparts with H/D isotopic substitution, were obtained at the frozen core Full-CI/CBS limit and corrected for the core-correlation, relativistic and diagonal Born–Oppenheimer contributions, calculated by means of different high-level computational methods. On the basis of the obtained values, some accepted experimental result for these astrochemically relevant species is questioned.

AB - The spectroscopic constants of AlH, AlH + and AlH -, as well as their counterparts with H/D isotopic substitution, were obtained at the frozen core Full-CI/CBS limit and corrected for the core-correlation, relativistic and diagonal Born–Oppenheimer contributions, calculated by means of different high-level computational methods. On the basis of the obtained values, some accepted experimental result for these astrochemically relevant species is questioned.

KW - Aluminum hydrides

KW - Astrochemistry

KW - Physical and Theoretical Chemistry

KW - Roto-vibrational spectroscopy

UR - http://hdl.handle.net/10447/219806

UR - http://link.springer-ny.com/link/service/journals/00214/index.htm

M3 - Article

VL - 136

SP - 1

EP - 9

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

ER -