The J-dependent rotational Hamiltonian method for analyzing rovibrational spectra: Application to HO2, H2O, and O3

被引：3

作者：

Kumar, Praveen ^{[1
]}

Poirier, Bill ^{[1
]}

机构：

[1] Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 USA

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 733卷

基金：

美国国家科学基金会;

关键词：

CENTRIFUGAL-DISTORTION COEFFICIENTS; TOTAL ANGULAR-MOMENTUM; ASYMMETRIC-TOP MOLECULES; ENERGY-LEVELS; VIBRATIONAL SPECTRA; BOUND-STATES; SO2; (H2O)-O-16; SCATTERING; CONSTANTS;

D O I：

10.1016/j.cplett.2019.136700

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A J-dependent rotational Hamiltonian method is presented for analyzing rovibrational spectra. The method is designed to: assign/verify (J, K-a, K-c) and v quantum numbers to rovibrational energy levels; fit flexible rotor rotational constants to experimental/theoretical rovibrational energy level data; interpolate/extrapolate missing energy level data; assess the quality/consistency of the rovibrational data. The method resembles the standard "effective Hamiltonian" approach (Watson, 1967, 1968) except that the rotational constants themselves depend on J, which provides a number of advantages. The method is applied here to three molecules: HO2, H2O, and O-3.

引用

页数：6

共 41 条

[1]

[Anonymous], 1982, Molecular vibrational-rotational spectra

[2]

[Anonymous], 1977, VIBRATIONAL SPECTRA

[3] A TEST OF AN ADIABATIC TREATMENT OF ROTATION FOR VIBRATION/ROTATION ENERGIES OF POLYATOMIC-MOLECULES [J].

BOWMAN, JM .

CHEMICAL PHYSICS LETTERS, 1994, 217 (1-2) :36-40

[4] REDUCED DIMENSIONALITY THEORY OF QUANTUM REACTIVE SCATTERING [J].

BOWMAN, JM .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (13) :4960-4968

[5] A modified potential for HO2 with spectroscopic accuracy [J].

Brandao, Joao ;

Rio, Carolina M. A. ;

Tennyson, Jonathan .

JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (13)

[6] EFFECTIVE PADE HAMILTONIAN OPERATOR AND ITS APPLICATION FOR TREATMENT OF (H2O)-O-16 ROTATIONAL SPECTRUM IN THE GROUND-STATE [J].

BURENIN, AV ;

FEVRALSKIKH, TM ;

KARYAKIN, EN ;

POLYANSKY, OL ;

SHAPIN, SM .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1983, 100 (01) :182-192

[7] QUANTUM DYNAMICS ON MASSIVELY PARALLEL COMPUTERS: EFFICIENT NUMERICAL IMPLEMENTATION FOR PRECONDITIONED LINEAR SOLVERS AND EIGENSOLVERS [J].

Chen, Wenwu ;

Poirier, Bill .

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2010, 9 (05) :825-846

[8] Spectroscopic networks [J].

Csaszar, Attila G. ;

Furtenbacher, Tibor .

JOURNAL OF MOLECULAR SPECTROSCOPY, 2011, 266 (02) :99-103

[9]

Császár AG, 2007, ANN REP COMP CHEM, V3, P155, DOI 10.1016/S1574-1400(07)03009-5

[10] Communication: An accurate global potential energy surface for the ground electronic state of ozone [J].

Dawes, Richard ;

Lolur, Phalgun ;

Li, Anyang ;

Jiang, Bin ;

Guo, Hua .

JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (20)

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