Rydberg-Klein-Rees potential function calculations for the ground (X2∏) and excited (B2-) states of the methylidyne (CH) radical

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Abstract

RKR inversion calculations are reported for the doublet ground state (X2∏) and doublet excited state (B2-) of the CH radical. These calculations utilize the latest spectroscopic constants for these two states. We first provide a short background description of the RKR method, then report the first few turning points as well as vibrational levels obtained from these calculations. Using a diatomic radial Schrödinger equation solver rotation-vibration transitions, as well as Franck-Condon factors are calculated for four vibrational bands in the B-X electronic band. Although in the present case the RKR method is unable to reproduce the slight rotational barrier in the B state of CH, spectroscopic quantities obtained from it are quite reliable as long as the transitions end on the v = 0 rotational stack of the B state.

Original languageEnglish
Pages (from-to)205-214
Number of pages10
JournalACH - Models in Chemistry
Volume136
Issue number1-2
Publication statusPublished - 1999

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Excited states
Ground state

ASJC Scopus subject areas

  • Chemistry(all)

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title = "Rydberg-Klein-Rees potential function calculations for the ground (X2∏) and excited (B2∑-) states of the methylidyne (CH) radical",
abstract = "RKR inversion calculations are reported for the doublet ground state (X2∏) and doublet excited state (B2∑-) of the CH radical. These calculations utilize the latest spectroscopic constants for these two states. We first provide a short background description of the RKR method, then report the first few turning points as well as vibrational levels obtained from these calculations. Using a diatomic radial Schr{\"o}dinger equation solver rotation-vibration transitions, as well as Franck-Condon factors are calculated for four vibrational bands in the B-X electronic band. Although in the present case the RKR method is unable to reproduce the slight rotational barrier in the B state of CH, spectroscopic quantities obtained from it are quite reliable as long as the transitions end on the v = 0 rotational stack of the B state.",
author = "L{\'a}szl{\'o} Nemes and Szalay, {P{\'e}ter G.}",
year = "1999",
language = "English",
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journal = "ACH - Models in Chemistry",
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T1 - Rydberg-Klein-Rees potential function calculations for the ground (X2∏) and excited (B2∑-) states of the methylidyne (CH) radical

AU - Nemes, László

AU - Szalay, Péter G.

PY - 1999

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N2 - RKR inversion calculations are reported for the doublet ground state (X2∏) and doublet excited state (B2∑-) of the CH radical. These calculations utilize the latest spectroscopic constants for these two states. We first provide a short background description of the RKR method, then report the first few turning points as well as vibrational levels obtained from these calculations. Using a diatomic radial Schrödinger equation solver rotation-vibration transitions, as well as Franck-Condon factors are calculated for four vibrational bands in the B-X electronic band. Although in the present case the RKR method is unable to reproduce the slight rotational barrier in the B state of CH, spectroscopic quantities obtained from it are quite reliable as long as the transitions end on the v = 0 rotational stack of the B state.

AB - RKR inversion calculations are reported for the doublet ground state (X2∏) and doublet excited state (B2∑-) of the CH radical. These calculations utilize the latest spectroscopic constants for these two states. We first provide a short background description of the RKR method, then report the first few turning points as well as vibrational levels obtained from these calculations. Using a diatomic radial Schrödinger equation solver rotation-vibration transitions, as well as Franck-Condon factors are calculated for four vibrational bands in the B-X electronic band. Although in the present case the RKR method is unable to reproduce the slight rotational barrier in the B state of CH, spectroscopic quantities obtained from it are quite reliable as long as the transitions end on the v = 0 rotational stack of the B state.

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