Accurate vibrational spectra and magnetic properties of organic free radicals:: The case of H2CN -: art. no. 224308

被引：43

作者：

Barone, V

Carbonniere, P

Pouchan, C

机构：

[1] Univ Naples Federico II, Dipartimento Chim, I-80126 Naples, Italy

[2] Univ Pau & Pays Adour, IFR, IPREM, Federat Rech,UMR 5624,Lab Chim Theor & Physicochi, F-64000 Pau, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 22期

关键词：

D O I：

10.1063/1.1924592

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：

We present the structural, magnetic, and vibrational properties of H2CN computed using a second-order perturbative approach in which equilibrium values and harmonic frequencies evaluated at the coupled-cluster level are combined with anharmonic and vibrational averaging contributions obtained by hybrid Hartree-Fock/Kohn-Sham methods. Our computations lead to remarkably accurate results and suggest some revision of the experimental vibrational assignments.

引用

收藏

页数：8

相关论文

共 38 条

[1] Benchmark study of isotropic hyperfine coupling constants for hydrogen: Influence of geometry, correlation method, and basis set [J].

Al Derzi, AR ;

Fau, S ;

Bartlett, RJ .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (34) :6656-6667

[2] ELECTRON-SPIN RESONANCE AND BOND STRUCTURE OF H2CN [J].

BANKS, D ;

GORDY, W .

MOLECULAR PHYSICS, 1973, 26 (06) :1555-1559

[3] Anharmonic vibrational properties by a fully automated second-order perturbative approach [J].

Barone, V .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (01)

[4] Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: The case of azabenzenes [J].

Barone, V .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (18) :4146-4150

[5] Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of pyrrole and furan [J].

Barone, V .

CHEMICAL PHYSICS LETTERS, 2004, 383 (5-6) :528-532

[6] ELECTRON-SPIN RESONANCE INVESTIGATION OF REACTIONS IN IRRADIATED AQUEOUS-SOLUTIONS OF HYDROGEN-CYANIDE AND CYANIDE ION [J].

BEHAR, D ;

FESSENDE.RW .

JOURNAL OF PHYSICAL CHEMISTRY, 1972, 76 (26) :3945-3950

[7] Coupled-cluster characterization of the ground and excited states of the CH2N and CH2P radicals [J].

Brinkmann, NR ;

Wesolowski, SS ;

Schaefer, HF .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (07) :3055-3064

[8] Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules [J].

Carbonniere, P ;

Lucca, T ;

Pouchan, C ;

Rega, N ;

Barone, V .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (04) :384-388

[9] Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation [J].

Carbonniere, P ;

Barone, V .

CHEMICAL PHYSICS LETTERS, 2004, 399 (1-3) :226-229

[10] Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation [J].

Carbonniere, P ;

Barone, V .

CHEMICAL PHYSICS LETTERS, 2004, 392 (4-6) :365-371

← 1 2 3 4 →