The A (6)Sigma(+)-X (6)Sigma(+) transition of CrH, Einstein coefficients, and an improved description of the A state

C W  Bauschlicher; R S  Ram; P F  Bernath; C G  Parsons; D  Galehouse

The A (6)Sigma(+)-X (6)Sigma(+) transition of CrH, Einstein coefficients, and an improved description of the A state

C W Bauschlicher, R S Ram, P F Bernath, C G Parsons, D Galehouse

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The spectrum of CrH has been reinvestigated in the 9000-15 000 cm(-1) region using the Fourier transform spectrometer of the National Solar Observatory. The 1-0 and 1-1 bands of the A (6)Sigma (+)-X (6)Sigma (+) transition have been measured and improved spectroscopic constants have been determined. A value for the 2-0 band origin has been obtained from the band head using estimated spectroscopic constants. These data provide a set of much improved equilibrium vibrational and rotational constants for the A (6)Sigma (+) state. An accurate description of the A-X transition has been obtained using a multireference configuration interaction approach. The inclusion of both scalar relativity and Cr 3s3p correlation are required to obtain a good description of both states. The ab initio computed Einstein coefficients and radiative lifetimes are reported. (C) 2001 American Institute of Physics.

Original language	English
Pages (from-to)	1312-1318
Number of pages	7
Journal	Journal of Chemical Physics
Volume	115
Issue number	3
Publication status	Published - 15 Jul 2001

Keywords

TRANSFORM EMISSION-SPECTROSCOPY
LASER MAGNETIC-RESONANCE
BASIS-SETS
ATOMS
HYDRIDE
SYSTEM

Cite this

@article{38e09d85fbfa432288c090a17ecee92b,

title = "The A (6)Sigma(+)-X (6)Sigma(+) transition of CrH, Einstein coefficients, and an improved description of the A state",

abstract = "The spectrum of CrH has been reinvestigated in the 9000-15 000 cm(-1) region using the Fourier transform spectrometer of the National Solar Observatory. The 1-0 and 1-1 bands of the A (6)Sigma (+)-X (6)Sigma (+) transition have been measured and improved spectroscopic constants have been determined. A value for the 2-0 band origin has been obtained from the band head using estimated spectroscopic constants. These data provide a set of much improved equilibrium vibrational and rotational constants for the A (6)Sigma (+) state. An accurate description of the A-X transition has been obtained using a multireference configuration interaction approach. The inclusion of both scalar relativity and Cr 3s3p correlation are required to obtain a good description of both states. The ab initio computed Einstein coefficients and radiative lifetimes are reported. (C) 2001 American Institute of Physics.",

keywords = "TRANSFORM EMISSION-SPECTROSCOPY, LASER MAGNETIC-RESONANCE, BASIS-SETS, ATOMS, HYDRIDE, SYSTEM",

author = "Bauschlicher, {C W} and Ram, {R S} and Bernath, {P F} and Parsons, {C G} and D Galehouse",

year = "2001",

month = jul,

day = "15",

language = "English",

volume = "115",

pages = "1312--1318",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "3",

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TY - JOUR

T1 - The A (6)Sigma(+)-X (6)Sigma(+) transition of CrH, Einstein coefficients, and an improved description of the A state

AU - Bauschlicher, C W

AU - Ram, R S

AU - Bernath, P F

AU - Parsons, C G

AU - Galehouse, D

PY - 2001/7/15

Y1 - 2001/7/15

N2 - The spectrum of CrH has been reinvestigated in the 9000-15 000 cm(-1) region using the Fourier transform spectrometer of the National Solar Observatory. The 1-0 and 1-1 bands of the A (6)Sigma (+)-X (6)Sigma (+) transition have been measured and improved spectroscopic constants have been determined. A value for the 2-0 band origin has been obtained from the band head using estimated spectroscopic constants. These data provide a set of much improved equilibrium vibrational and rotational constants for the A (6)Sigma (+) state. An accurate description of the A-X transition has been obtained using a multireference configuration interaction approach. The inclusion of both scalar relativity and Cr 3s3p correlation are required to obtain a good description of both states. The ab initio computed Einstein coefficients and radiative lifetimes are reported. (C) 2001 American Institute of Physics.

AB - The spectrum of CrH has been reinvestigated in the 9000-15 000 cm(-1) region using the Fourier transform spectrometer of the National Solar Observatory. The 1-0 and 1-1 bands of the A (6)Sigma (+)-X (6)Sigma (+) transition have been measured and improved spectroscopic constants have been determined. A value for the 2-0 band origin has been obtained from the band head using estimated spectroscopic constants. These data provide a set of much improved equilibrium vibrational and rotational constants for the A (6)Sigma (+) state. An accurate description of the A-X transition has been obtained using a multireference configuration interaction approach. The inclusion of both scalar relativity and Cr 3s3p correlation are required to obtain a good description of both states. The ab initio computed Einstein coefficients and radiative lifetimes are reported. (C) 2001 American Institute of Physics.

KW - TRANSFORM EMISSION-SPECTROSCOPY

KW - LASER MAGNETIC-RESONANCE

KW - BASIS-SETS

KW - ATOMS

KW - HYDRIDE

KW - SYSTEM

M3 - Article

SN - 0021-9606

VL - 115

SP - 1312

EP - 1318

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 3

ER -