Molecular structure of carbene analogues

A computational study

Research output: Article

36 Citations (Scopus)

Abstract

Systematic computational studies on the dihydrides and dihalides of group 14 elements have been performed, for their ground state and first excited state. We present equilibrium geometries of the lowest lying singlet and triplet slates and singlet-triplet energy separation data on the whole series obtained by the CCSD(T) method. Scalar relativistic effects are taken into account by applying effective core potentials (ECP) from the fourth period on. The performance of two sets of core potentials is compared and set against previous theoretical results and available experimental information. Expected trends and anomalies in the variation of geometrical parameters are discussed.

Original languageEnglish
Pages (from-to)4314-4321
Number of pages8
JournalJournal of Physical Chemistry A
Volume107
Issue number21
DOIs
Publication statusPublished - máj. 29 2003

Fingerprint

carbenes
Excited states
Ground state
Molecular structure
molecular structure
analogs
dihydrides
Geometry
relativistic effects
anomalies
scalars
trends
ground state
geometry
excitation
carbene
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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abstract = "Systematic computational studies on the dihydrides and dihalides of group 14 elements have been performed, for their ground state and first excited state. We present equilibrium geometries of the lowest lying singlet and triplet slates and singlet-triplet energy separation data on the whole series obtained by the CCSD(T) method. Scalar relativistic effects are taken into account by applying effective core potentials (ECP) from the fourth period on. The performance of two sets of core potentials is compared and set against previous theoretical results and available experimental information. Expected trends and anomalies in the variation of geometrical parameters are discussed.",
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AB - Systematic computational studies on the dihydrides and dihalides of group 14 elements have been performed, for their ground state and first excited state. We present equilibrium geometries of the lowest lying singlet and triplet slates and singlet-triplet energy separation data on the whole series obtained by the CCSD(T) method. Scalar relativistic effects are taken into account by applying effective core potentials (ECP) from the fourth period on. The performance of two sets of core potentials is compared and set against previous theoretical results and available experimental information. Expected trends and anomalies in the variation of geometrical parameters are discussed.

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