AB-INITIO CALCULATIONS OF THE PROPERTIES OF NO+ IN ITS GROUND ELECTRONIC-STATE X(1)SIGMA(+)

被引:22
作者
FEHER, M
MARTIN, PA
机构
[1] Institut für Physikalische Chemie, Universität Basel, CH-4056 Basel
关键词
D O I
10.1016/0009-2614(93)89356-M
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
The potential energy curves, dipole, quadrupole, octopole and hexadecapole moment functions of the ground X(1) Sigma(+) state of NO+ have been calculated at Hartree-Fock, CASSCF, MR-CI and MP2 levels using a [8s6p3d] basis set. In addition, dipole polarisabilities have also been calculated al the HF and MP2 level. Results for the quadrupole moment and dipole polarisabilities compare favourably with recent experimental results from the spectroscopy of NO Rydberg states.
引用
收藏
页码:565 / 570
页数:6
相关论文
共 24 条
[1]   POTENTIAL-ENERGY CURVES FOR NO+ [J].
ALBRITTON, DL ;
SCHMELTEKOPF, AL ;
ZARE, RN .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) :3271-3279
[2]  
AMOS RD, 1992, CADPAC CAMBRIDGE ANA
[3]   2-COLOR MULTIPHOTON IONIZATION AND FLUORESCENCE DIP SPECTRA OF NO IN A SUPERSONIC FREE JET - HIGHLY EXCITED NS, NP, NF RYDBERG STATES [J].
ANEZAKI, Y ;
EBATA, T ;
MIKAMI, N ;
ITO, M .
CHEMICAL PHYSICS, 1985, 97 (01) :153-163
[4]   NEAR-INFRARED TRANSITIONS BETWEEN RYDBERG STATES OF NITRIC-OXIDE - THE 4F-F2-DELTA BAND AT 1.71 MU-M [J].
ARROWSMITH, P ;
JONES, WJ ;
TUCKETT, RP .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1981, 86 (01) :216-231
[5]   HIGH-RESOLUTION LASER SPECTROSCOPY OF NO - THE A, V=1 STATE AND A SERIES OF NF, V=1 RYDBERG STATES [J].
BIERNACKI, DT ;
COLSON, SD ;
EYLER, EE .
JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (05) :2599-2608
[6]   CALCULATION OF ABSOLUTE INFRARED INTENSITIES FOR 0-1, 0-2 AND 1-2 VIBRATION-ROTATION TRANSITIONS IN GROUND-STATE OF NO+ [J].
BILLINGS.FP .
CHEMICAL PHYSICS LETTERS, 1973, 23 (02) :160-166
[7]   QUADRUPOLE-MOMENT OF CO, N2, AND NO+] [J].
BILLINGSLEY, FP ;
KRAUSS, M .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2767-2772
[8]   MILLIMETER AND SUBMILLIMETER SPECTRUM OF NO+ [J].
BOWMAN, WC ;
HERBST, E ;
DELUCIA, FC .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (08) :4261-4262
[9]  
Buckingham A. D., 1967, ADV CHEM PHYS, P107, DOI DOI 10.1002/9780470143582.CH2
[10]   THEORETICAL RADIATIVE LIFETIMES IN NO+(X1-SIGMA+) [J].
CHAMBAUD, G ;
ROSMUS, P .
CHEMICAL PHYSICS LETTERS, 1990, 165 (05) :429-431