Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

被引：68

作者：

Corchado, Jose C. ^{[1
]}

Espinosa-Garcia, Joaquin ^{[1
]}

机构：

[1] Univ Extremadura, Dept Quim Fis, E-06071 Badajoz, Spain

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 43期

关键词：

POTENTIAL-ENERGY SURFACE; STRETCH MODE EXCITATION; SEPARABLE BOUND SYSTEMS; SEMICLASSICAL EIGENVALUES; NONSEPARABLE SYSTEMS; F+CHD3 REACTION; FFT METHOD; DYNAMICS; QUANTIZATION; METHANE;

D O I：

10.1039/b912948k

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：

By including anharmonicity and Coriolis coupling terms, we have improved our earlier quasi-classical method for vibrational mode analysis in polyatomic species, which was based on a harmonic approach. Because accurate methods have been developed only for diatomic and triatomic systems, the new algorithm was tested against accurate methods for diatomic molecules, and against the semiclassical fast Fourier transform (FFT) method for triatomic species, finding excellent agreement. The new algorithm is designed to be used with dynamics studies based on quasi-classical trajectory (QCT) calculations, and it is general for any polyatomic species.

引用

页码：10157 / 10164

页数：8

共 29 条

[1] SEMICLASSICAL TREATMENT OF THE VIBRATIONAL SPECTROSCOPY OF OCS [J].

AUBANEL, EE ;

WARDLAW, DM .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (02) :495-517

[2] SPECTRAL STELLAR DYNAMICS .2. THE ACTION INTEGRALS [J].

BINNEY, J ;

SPERGEL, D .

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 1984, 206 (01) :159-177

[3] Analytical potential energy surface for the NH3+H<->NH2+H-2 reaction: Application of variational transition-state theory and analysis of the equilibrium constants and kinetic isotope effects using curvilinear and rectilinear coordinates [J].

Corchado, JC ;

EspinosaGarcia, J .

JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (10) :4013-4021

[4] THE FFT METHOD FOR DETERMINING SEMICLASSICAL EIGENVALUES - APPLICATION TO ASYMMETRIC-TOP RIGID ROTORS [J].

DUCHOVIC, RJ ;

SCHATZ, GC .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (04) :2239-2246

[5] FOURIER-TRANSFORM METHODS FOR CALCULATING ACTION VARIABLES AND SEMICLASSICAL EIGENVALUES FOR COUPLED OSCILLATOR-SYSTEMS [J].

EAKER, CW ;

SCHATZ, GC ;

DELEON, N ;

HELLER, EJ .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (12) :5913-5919

[6] SEMICLASSICAL VIBRATIONAL EIGENVALUES OF TRIATOMIC-MOLECULES - APPLICATION OF THE FFT METHOD TO SO2, H2O, H3+, AND CO2 [J].

EAKER, CW ;

SCHATZ, GC .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (05) :2394-2399

[7] Role of the C-H stretch mode excitation in the dynamics of the Cl+CHD3 reaction:: A quasi-classical trajectory calculation [J].

Espinosa-Garcia, J. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (39) :9654-9661

[8] Quasi-classical trajectory calculations analyzing the dynamics of the C-H stretch mode excitation in the H+CHD3 reaction [J].

Espinosa-Garcia, J. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (26) :5792-5799

[9] New analytical potential energy surface for the F(2P)+CH4 hydrogen abstraction reaction:: Kinetics and dynamics [J].

Espinosa-Garcia, J. ;

Bravo, J. L. ;

Rangel, C. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (14) :2761-2771

[10] State-to-state dynamics analysis of the F+CHD3 reaction:: A Quasiclassical trajectory study [J].

Espinosa-Garcia, Joaquin ;

Bravo, Jose L. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (27) :6059-6065

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