Fourier transform infrared emission spectroscopy and ab initio calculations on RuN

R S  Ram; J  Lievin; P F  Bernath

Fourier transform infrared emission spectroscopy and ab initio calculations on RuN

Chemistry

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

Abstract

The emission spectrum of RuN has been observed in the near infrared using a Fourier transform spectrometer. RuN molecules were excited in a hollow cathode lamp operated with neon gas and a trace of nitrogen. Two bands with 0-0 Q heads near 7354 and 8079 cm-l and a common lower state have been assigned as (2)Pi(1/2)-(2)Sigma(+) and (2)Pi(3/2)-(2)Sigma(+) subbands, respectively, of a C (2)Pi-X (2)Sigma(+) transition. A rotational analysis of these bands has been performed and molecular constants have been extracted. The principal molecular constants for the ground X (2)Sigma(+) State of the most abundant (RuN)-Ru-102 isotopomer are: B-0 = 0.552 782 9(70) cm(-1) D-0=5.515(13) x 10(-7) cm(-1) gamma(0) = -0.044 432(22) cm(-1) and r(0)=1.573 869(10) Angstrom. The excited C (2)Pi state has the following molecular constants: T-00=7714.342 60(53) cm(-1), A(0)=725.8064(11) cm(-1), B-0 = 0.516 843 4(80) cm(-1), D-0 = 5.685(16) x 10(-7) cm(-1), p(0) = 5.467(36) x 10(-3) cm(-1) and r(0) = 1.627 670(13) Angstrom. Ab initio calculations have been carried out on RuN to ascertain the nature ofthe experimentally observed states and to predict the spectroscopic properties of the low-lying electronic states. Our electronic assignment is supported by these calculations and is also consistent with the observations for the isoelectronic RhC molecule [Kaving and Scullman, J. Mel. Spectrosc. 32, 475-500 (1969)]. The valence electron configuration 1 sigma(2)2 sigma(2)1 pi(4)1 delta(4)3 sigma(1) is proposed for the X (2)Sigma(+) ground state of RuN and the configurations for the excited states have been discussed. There is no previous experimental or theoretical work on RuN; (C) 1998 American Institute of Physics. [S0021-9606(98)01339-7].

Original language	English
Pages (from-to)	6329-6337
Number of pages	9
Journal	Journal of Chemical Physics
Volume	109
Issue number	15
Publication status	Published - 15 Oct 1998

Keywords

TRANSITION-METAL OXIDES
LOW-LYING STATES
ELECTRONIC-STRUCTURE
ABINITIO
SYSTEM
MONONITRIDE
TIN
PSEUDOPOTENTIALS
IDENTIFICATION
CONSTANTS

Cite this

@article{2f0ec002cf6341b7b0a86bcd23b34c74,

title = "Fourier transform infrared emission spectroscopy and ab initio calculations on RuN",

abstract = "The emission spectrum of RuN has been observed in the near infrared using a Fourier transform spectrometer. RuN molecules were excited in a hollow cathode lamp operated with neon gas and a trace of nitrogen. Two bands with 0-0 Q heads near 7354 and 8079 cm-l and a common lower state have been assigned as (2)Pi(1/2)-(2)Sigma(+) and (2)Pi(3/2)-(2)Sigma(+) subbands, respectively, of a C (2)Pi-X (2)Sigma(+) transition. A rotational analysis of these bands has been performed and molecular constants have been extracted. The principal molecular constants for the ground X (2)Sigma(+) State of the most abundant (RuN)-Ru-102 isotopomer are: B-0 = 0.552 782 9(70) cm(-1) D-0=5.515(13) x 10(-7) cm(-1) gamma(0) = -0.044 432(22) cm(-1) and r(0)=1.573 869(10) Angstrom. The excited C (2)Pi state has the following molecular constants: T-00=7714.342 60(53) cm(-1), A(0)=725.8064(11) cm(-1), B-0 = 0.516 843 4(80) cm(-1), D-0 = 5.685(16) x 10(-7) cm(-1), p(0) = 5.467(36) x 10(-3) cm(-1) and r(0) = 1.627 670(13) Angstrom. Ab initio calculations have been carried out on RuN to ascertain the nature ofthe experimentally observed states and to predict the spectroscopic properties of the low-lying electronic states. Our electronic assignment is supported by these calculations and is also consistent with the observations for the isoelectronic RhC molecule [Kaving and Scullman, J. Mel. Spectrosc. 32, 475-500 (1969)]. The valence electron configuration 1 sigma(2)2 sigma(2)1 pi(4)1 delta(4)3 sigma(1) is proposed for the X (2)Sigma(+) ground state of RuN and the configurations for the excited states have been discussed. There is no previous experimental or theoretical work on RuN; (C) 1998 American Institute of Physics. [S0021-9606(98)01339-7].",

keywords = "TRANSITION-METAL OXIDES, LOW-LYING STATES, ELECTRONIC-STRUCTURE, ABINITIO, SYSTEM, MONONITRIDE, TIN, PSEUDOPOTENTIALS, IDENTIFICATION, CONSTANTS",

author = "Ram, {R S} and J Lievin and Bernath, {P F}",

year = "1998",

month = oct,

day = "15",

language = "English",

volume = "109",

pages = "6329--6337",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "15",

}

TY - JOUR

T1 - Fourier transform infrared emission spectroscopy and ab initio calculations on RuN

AU - Ram, R S

AU - Lievin, J

AU - Bernath, P F

PY - 1998/10/15

Y1 - 1998/10/15

N2 - The emission spectrum of RuN has been observed in the near infrared using a Fourier transform spectrometer. RuN molecules were excited in a hollow cathode lamp operated with neon gas and a trace of nitrogen. Two bands with 0-0 Q heads near 7354 and 8079 cm-l and a common lower state have been assigned as (2)Pi(1/2)-(2)Sigma(+) and (2)Pi(3/2)-(2)Sigma(+) subbands, respectively, of a C (2)Pi-X (2)Sigma(+) transition. A rotational analysis of these bands has been performed and molecular constants have been extracted. The principal molecular constants for the ground X (2)Sigma(+) State of the most abundant (RuN)-Ru-102 isotopomer are: B-0 = 0.552 782 9(70) cm(-1) D-0=5.515(13) x 10(-7) cm(-1) gamma(0) = -0.044 432(22) cm(-1) and r(0)=1.573 869(10) Angstrom. The excited C (2)Pi state has the following molecular constants: T-00=7714.342 60(53) cm(-1), A(0)=725.8064(11) cm(-1), B-0 = 0.516 843 4(80) cm(-1), D-0 = 5.685(16) x 10(-7) cm(-1), p(0) = 5.467(36) x 10(-3) cm(-1) and r(0) = 1.627 670(13) Angstrom. Ab initio calculations have been carried out on RuN to ascertain the nature ofthe experimentally observed states and to predict the spectroscopic properties of the low-lying electronic states. Our electronic assignment is supported by these calculations and is also consistent with the observations for the isoelectronic RhC molecule [Kaving and Scullman, J. Mel. Spectrosc. 32, 475-500 (1969)]. The valence electron configuration 1 sigma(2)2 sigma(2)1 pi(4)1 delta(4)3 sigma(1) is proposed for the X (2)Sigma(+) ground state of RuN and the configurations for the excited states have been discussed. There is no previous experimental or theoretical work on RuN; (C) 1998 American Institute of Physics. [S0021-9606(98)01339-7].

AB - The emission spectrum of RuN has been observed in the near infrared using a Fourier transform spectrometer. RuN molecules were excited in a hollow cathode lamp operated with neon gas and a trace of nitrogen. Two bands with 0-0 Q heads near 7354 and 8079 cm-l and a common lower state have been assigned as (2)Pi(1/2)-(2)Sigma(+) and (2)Pi(3/2)-(2)Sigma(+) subbands, respectively, of a C (2)Pi-X (2)Sigma(+) transition. A rotational analysis of these bands has been performed and molecular constants have been extracted. The principal molecular constants for the ground X (2)Sigma(+) State of the most abundant (RuN)-Ru-102 isotopomer are: B-0 = 0.552 782 9(70) cm(-1) D-0=5.515(13) x 10(-7) cm(-1) gamma(0) = -0.044 432(22) cm(-1) and r(0)=1.573 869(10) Angstrom. The excited C (2)Pi state has the following molecular constants: T-00=7714.342 60(53) cm(-1), A(0)=725.8064(11) cm(-1), B-0 = 0.516 843 4(80) cm(-1), D-0 = 5.685(16) x 10(-7) cm(-1), p(0) = 5.467(36) x 10(-3) cm(-1) and r(0) = 1.627 670(13) Angstrom. Ab initio calculations have been carried out on RuN to ascertain the nature ofthe experimentally observed states and to predict the spectroscopic properties of the low-lying electronic states. Our electronic assignment is supported by these calculations and is also consistent with the observations for the isoelectronic RhC molecule [Kaving and Scullman, J. Mel. Spectrosc. 32, 475-500 (1969)]. The valence electron configuration 1 sigma(2)2 sigma(2)1 pi(4)1 delta(4)3 sigma(1) is proposed for the X (2)Sigma(+) ground state of RuN and the configurations for the excited states have been discussed. There is no previous experimental or theoretical work on RuN; (C) 1998 American Institute of Physics. [S0021-9606(98)01339-7].

KW - TRANSITION-METAL OXIDES

KW - LOW-LYING STATES

KW - ELECTRONIC-STRUCTURE

KW - ABINITIO

KW - SYSTEM

KW - MONONITRIDE

KW - TIN

KW - PSEUDOPOTENTIALS

KW - IDENTIFICATION

KW - CONSTANTS

M3 - Article

SN - 0021-9606

VL - 109

SP - 6329

EP - 6337

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

ER -