The electronic structure of ZrCl

R S  Ram; A G  Adam; W  Sha; A  Tsouli; J  Lievin; P F  Bernath

The electronic structure of ZrCl

R S Ram, A G Adam, W Sha, A Tsouli, J Lievin, P F Bernath

Chemistry

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

Abstract

The proposed electronic assignments of our previously reported near infrared transitions of ZrCl [J. Mol. Spectrosc. 186, 335 (1997); 196, 235 (1999)] have been revised following the suggestion of Sakai, Mogi, and Miyoshi [J. Chem. Phys. 111, 3989 (1999)]. The ground state is now assigned as the X (2)Delta state followed by the a (4)Phi state being the lowest in the quartet manifold. The previously reported transitions [7.3](2)Delta -a (2)Phi, [9.4](2)Phi -a (2)Phi, and C (4)Delta -X (4)Phi are now reassigned to C (2)Phi -X (2)Delta, E (2)Phi -X (2)Delta, and d (4)Delta -a (4)Phi, respectively. The new assignments are supported by our own ab initio calculations. Laser excitation spectra of the 414 nm band system have also been observed at low resolution and are attributed to a (4)Gamma -a (4)Phi transition. (C) 2001 American Institute of Physics.

Original language	English
Pages (from-to)	3977-3987
Number of pages	11
Journal	Journal of Chemical Physics
Volume	114
Issue number	9
Publication status	Published - 1 Mar 2001

Keywords

TRANSFORM EMISSION-SPECTROSCOPY
ADJUSTED ABINITIO PSEUDOPOTENTIALS
TRANSITION-ELEMENTS
TICL
SYSTEM
STATES
C-4-DELTA-X-4-PHI
2ND
TIF

Cite this

@article{a0881ec82a54458ab4dda478da659f6c,

title = "The electronic structure of ZrCl",

abstract = "The proposed electronic assignments of our previously reported near infrared transitions of ZrCl [J. Mol. Spectrosc. 186, 335 (1997); 196, 235 (1999)] have been revised following the suggestion of Sakai, Mogi, and Miyoshi [J. Chem. Phys. 111, 3989 (1999)]. The ground state is now assigned as the X (2)Delta state followed by the a (4)Phi state being the lowest in the quartet manifold. The previously reported transitions [7.3](2)Delta -a (2)Phi, [9.4](2)Phi -a (2)Phi, and C (4)Delta -X (4)Phi are now reassigned to C (2)Phi -X (2)Delta, E (2)Phi -X (2)Delta, and d (4)Delta -a (4)Phi, respectively. The new assignments are supported by our own ab initio calculations. Laser excitation spectra of the 414 nm band system have also been observed at low resolution and are attributed to a (4)Gamma -a (4)Phi transition. (C) 2001 American Institute of Physics.",

keywords = "TRANSFORM EMISSION-SPECTROSCOPY, ADJUSTED ABINITIO PSEUDOPOTENTIALS, TRANSITION-ELEMENTS, TICL, SYSTEM, STATES, C-4-DELTA-X-4-PHI, 2ND, TIF",

author = "Ram, {R S} and Adam, {A G} and W Sha and A Tsouli and J Lievin and Bernath, {P F}",

year = "2001",

month = mar,

day = "1",

language = "English",

volume = "114",

pages = "3977--3987",

journal = "The Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "9",

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TY - JOUR

T1 - The electronic structure of ZrCl

AU - Ram, R S

AU - Adam, A G

AU - Sha, W

AU - Tsouli, A

AU - Lievin, J

AU - Bernath, P F

PY - 2001/3/1

Y1 - 2001/3/1

N2 - The proposed electronic assignments of our previously reported near infrared transitions of ZrCl [J. Mol. Spectrosc. 186, 335 (1997); 196, 235 (1999)] have been revised following the suggestion of Sakai, Mogi, and Miyoshi [J. Chem. Phys. 111, 3989 (1999)]. The ground state is now assigned as the X (2)Delta state followed by the a (4)Phi state being the lowest in the quartet manifold. The previously reported transitions [7.3](2)Delta -a (2)Phi, [9.4](2)Phi -a (2)Phi, and C (4)Delta -X (4)Phi are now reassigned to C (2)Phi -X (2)Delta, E (2)Phi -X (2)Delta, and d (4)Delta -a (4)Phi, respectively. The new assignments are supported by our own ab initio calculations. Laser excitation spectra of the 414 nm band system have also been observed at low resolution and are attributed to a (4)Gamma -a (4)Phi transition. (C) 2001 American Institute of Physics.

AB - The proposed electronic assignments of our previously reported near infrared transitions of ZrCl [J. Mol. Spectrosc. 186, 335 (1997); 196, 235 (1999)] have been revised following the suggestion of Sakai, Mogi, and Miyoshi [J. Chem. Phys. 111, 3989 (1999)]. The ground state is now assigned as the X (2)Delta state followed by the a (4)Phi state being the lowest in the quartet manifold. The previously reported transitions [7.3](2)Delta -a (2)Phi, [9.4](2)Phi -a (2)Phi, and C (4)Delta -X (4)Phi are now reassigned to C (2)Phi -X (2)Delta, E (2)Phi -X (2)Delta, and d (4)Delta -a (4)Phi, respectively. The new assignments are supported by our own ab initio calculations. Laser excitation spectra of the 414 nm band system have also been observed at low resolution and are attributed to a (4)Gamma -a (4)Phi transition. (C) 2001 American Institute of Physics.

KW - TRANSFORM EMISSION-SPECTROSCOPY

KW - ADJUSTED ABINITIO PSEUDOPOTENTIALS

KW - TRANSITION-ELEMENTS

KW - TICL

KW - SYSTEM

KW - STATES

KW - C-4-DELTA-X-4-PHI

KW - 2ND

KW - TIF

M3 - Article

SN - 0021-9606

VL - 114

SP - 3977

EP - 3987

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 9

ER -