Configuration interaction calculations of miscellaneous properties of the C′2Δ excited state and related C′2Δ-X2Πr transition bands of phosphorus monoxide

被引:8
作者
de Brouckère, G [1 ]
机构
[1] Univ Amsterdam, Dept Math Comp Sci Phys & Astron, NL-1018 XE Amsterdam, Netherlands
关键词
C '(2)Delta-state of phosphorus monoxide; ab initio properties; ab initio calculations;
D O I
10.1016/S0301-0104(00)00301-3
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
Extended basis set configuration interaction calculations on the excited state (C'(2)Delta) and several C'(2)Delta -X(2)Pi (r), transition bands of phosphorus monoxide have been performed. A variety of molecular properties are reported including: (i) spectroscopic constants; (ii) vibrational energies of the C'(2)Delta -state, transition band energies of several C'(2)Delta -X(2)Pi (r) bands and related Franck-Condon parameters; (iii) selected one-electron properties such as the electric multipole moments, O-17 nuclear quadrupole coupling, anisotropic hyperfine parameters, etc; (iv) vibrational electric dipole moments; (v) C'(2)Delta vibrational lifetimes through cascade and via electric dipolar decays C'(2)Delta --> X(2)Pi (r). Good agreement is obtained with the available limited amount of experimental data. The accuracy of the present results is discussed and compared to that obtained for the X(2)Pi (tau)-state and for excited states of homologous diatomics. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:211 / 228
页数:18
相关论文
共 60 条
[1]  
[Anonymous], 1968, LOW ENERGY NEUTRON P
[3]  
COQUART B, 1974, THESIS U REIMS FRANC
[4]   SIZE CONSISTENCY IN DILUTE HELIUM GAS ELECTRONIC-STRUCTURE [J].
DAVIDSON, ER ;
SILVER, DW .
CHEMICAL PHYSICS LETTERS, 1977, 52 (03) :403-406
[5]   Configuration interaction calculations on the A2Πi state of CP and the A2Πi-X2Σ+ transition bands.: Miscellaneous properties [J].
de Brouckère, G ;
Feller, D .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1998, 31 (23) :5053-5075
[6]   Configuration interaction calculations of miscellaneous properties of the X 2Πr ground state, the C′ 2Δ excited state and related C′ 2Δ-X 2Πr transition bands of PO:: I.: X 2Πr ground state [J].
de Brouckère, G .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1999, 32 (23) :5415-5435
[7]   Miscellaneous property computations on the X3Σ--state of phosphorus monofluoride by configuration interaction calculations [J].
de Brouckère, G .
CHEMICAL PHYSICS, 2000, 262 (2-3) :229-241
[8]   Towards a confirmation of theoretical predictions of selected spectroscopic constants for the D-1 Delta state of PN [J].
deBrouckere, G ;
Feller, D ;
LeFloch, AC ;
Melen, F ;
Dubois, I ;
Bredhol, H .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1996, 29 (24) :6069-6074
[9]  
DEBROUCKERE G, 1995, J PHYS B-AT MOL OPT, V28, P3079
[10]   Configuration interaction calculations of miscellaneous properties of CP and CP- molecules .2. CP- (Chi(1)Sigma(+)) ground state [J].
deBrouckere, G .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1997, 30 (08) :1847-1864