Fourier transform emission spectroscopy and ab initio calculations on WO

TY - JOUR

T1 - Fourier transform emission spectroscopy and ab initio calculations on WO

AU - Ram, Ram S.

AU - Lievin, J.

AU - Bernath, Peter F.

PY - 2009/8

Y1 - 2009/8

N2 - Emission spectra of WO have been observed in the 4000-35 000 cm(-1) region using a Fourier transform spectrometer. Molecules were produced by exciting a mixture of WCl6 vapor and He in a microwave discharge lamp. A(3)Sigma(-) state has been assigned as the ground state of WO based on a rotational analysis of the observed bands and ab initio calculations. After rotational analysis, a majority of strong bands have been classified into three groups. Most of the transitions belonging to the first group have an Omega = 0(+) state as the lower state while the bands in the second group have an Omega(n) = 1 state as the lower state. These two lower states have been assigned as X0(+) and X1 spin components of the X-3 Sigma(-) ground state of WO. The third group consists of additional bands interconnected by common vibrational levels involving some very low-lying states. The spectroscopic properties of the low-lying electronic states have been predicted from ab initio calculations. The details of the rotational analysis are presented and an attempt has been made to explain the experimental observations in the light of the ab initio results. (C) 2009 Elsevier Inc. All rights reserved.

AB - Emission spectra of WO have been observed in the 4000-35 000 cm(-1) region using a Fourier transform spectrometer. Molecules were produced by exciting a mixture of WCl6 vapor and He in a microwave discharge lamp. A(3)Sigma(-) state has been assigned as the ground state of WO based on a rotational analysis of the observed bands and ab initio calculations. After rotational analysis, a majority of strong bands have been classified into three groups. Most of the transitions belonging to the first group have an Omega = 0(+) state as the lower state while the bands in the second group have an Omega(n) = 1 state as the lower state. These two lower states have been assigned as X0(+) and X1 spin components of the X-3 Sigma(-) ground state of WO. The third group consists of additional bands interconnected by common vibrational levels involving some very low-lying states. The spectroscopic properties of the low-lying electronic states have been predicted from ab initio calculations. The details of the rotational analysis are presented and an attempt has been made to explain the experimental observations in the light of the ab initio results. (C) 2009 Elsevier Inc. All rights reserved.

KW - Emission spectroscopy

KW - Transition metal oxide

KW - Free radical

KW - ELECTRONIC-ABSORPTION-SPECTRA

KW - TUNGSTEN-OXIDES

KW - SOLID NEON

KW - ELEMENTS

KW - MOO

KW - PSEUDOPOTENTIALS

KW - MOLECULES

UR - http://www.scopus.com/inward/record.url?scp=67650581728&partnerID=8YFLogxK

U2 - 10.1016/j.jms.2009.04.010

DO - 10.1016/j.jms.2009.04.010

M3 - Article

SN - 0022-2852

VL - 256

SP - 216

EP - 227

JO - JOURNAL OF MOLECULAR SPECTROSCOPY

JF - JOURNAL OF MOLECULAR SPECTROSCOPY

IS - 2

ER -