Theoretical study of the AsN spectrum

G. Ohanessian; G. Durand; F. Volatron; Ph Halwick; J. P. Malrieu

doi:10.1016/0009-2614(85)85190-3

Theoretical study of the AsN spectrum

G. Ohanessian, G. Durand, F. Volatron, Ph Halwick, J. P. Malrieu

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

Abstract

The ground ¹Σ_g⁺, the lowest ^1,3Π, ^1,3Δ and ^1,3Σ^- excited states of the AsN molecule have been calculated using a double-zeta + polarization + diffuse basis set, large CI and non-empirical pseudopotentials. Agreement with experimental r_c, ω_c and transition energies is good. The calculated D_c is 4.22 eV. The ^1,3Σ^- states are confirmed to be the perturbers of the ^1,3Π states.

Original language	English
Pages (from-to)	545-548
Number of pages	4
Journal	Chemical Physics Letters
Volume	115
Issue number	6
DOIs	https://doi.org/10.1016/0009-2614(85)85190-3
Publication status	Published - 19 Apr 1985
Externally published	Yes

Access to Document

10.1016/0009-2614(85)85190-3

Cite this

@article{c2fc9cef81114dc3acd6c3f654f15005,

title = "Theoretical study of the AsN spectrum",

abstract = "The ground 1Σg+, the lowest 1,3Π, 1,3Δ and 1,3Σ- excited states of the AsN molecule have been calculated using a double-zeta + polarization + diffuse basis set, large CI and non-empirical pseudopotentials. Agreement with experimental rc, ωc and transition energies is good. The calculated Dc is 4.22 eV. The 1,3Σ- states are confirmed to be the perturbers of the 1,3Π states.",

author = "G. Ohanessian and G. Durand and F. Volatron and Ph Halwick and Malrieu, \{J. P.\}",

year = "1985",

month = apr,

day = "19",

doi = "10.1016/0009-2614(85)85190-3",

language = "English",

volume = "115",

pages = "545--548",

journal = "Chemical Physics Letters",

issn = "0009-2614",

number = "6",

}

TY - JOUR

T1 - Theoretical study of the AsN spectrum

AU - Ohanessian, G.

AU - Durand, G.

AU - Volatron, F.

AU - Halwick, Ph

AU - Malrieu, J. P.

PY - 1985/4/19

Y1 - 1985/4/19

N2 - The ground 1Σg+, the lowest 1,3Π, 1,3Δ and 1,3Σ- excited states of the AsN molecule have been calculated using a double-zeta + polarization + diffuse basis set, large CI and non-empirical pseudopotentials. Agreement with experimental rc, ωc and transition energies is good. The calculated Dc is 4.22 eV. The 1,3Σ- states are confirmed to be the perturbers of the 1,3Π states.

AB - The ground 1Σg+, the lowest 1,3Π, 1,3Δ and 1,3Σ- excited states of the AsN molecule have been calculated using a double-zeta + polarization + diffuse basis set, large CI and non-empirical pseudopotentials. Agreement with experimental rc, ωc and transition energies is good. The calculated Dc is 4.22 eV. The 1,3Σ- states are confirmed to be the perturbers of the 1,3Π states.

U2 - 10.1016/0009-2614(85)85190-3

DO - 10.1016/0009-2614(85)85190-3

M3 - Article

AN - SCOPUS:0011560163

SN - 0009-2614

VL - 115

SP - 545

EP - 548

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 6

ER -

Theoretical study of the AsN spectrum

Abstract

Access to Document

Fingerprint

Cite this