NUCLEAR-QUADRUPOLE MOMENT OF NITROGEN FROM COMBINED FULLY NUMERICAL AND DISCRETE BASIS-SET CALCULATIONS ON NO+ AND N-2

被引：69

作者：

SUNDHOLM, D

PYYKKO, P

LAAKSONEN, L

SADLEJ, AJ

机构：

[1] UNIV HELSINKI,DIV SUPPORT,FINNISH STATE COMP CTR,SF-02101 ESPOO,FINLAND

[2] UNIV LUND,CTR CHEM,S-22100 LUND,SWEDEN

来源：

CHEMICAL PHYSICS | 1986年 / 101卷 / 02期

关键词：

D O I：

10.1016/0301-0104(86)85088-1

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：

引用

页码：219 / 225

页数：7

共 9 条

[1] NUCLEAR-QUADRUPOLE MOMENT OF LITHIUM FROM COMBINED FULLY NUMERICAL AND DISCRETE BASIS-SET CALCULATIONS ON LIH
SUNDHOLM, D
PYYKKO, P
LAAKSONEN, L
SADLEJ, AJ
CHEMICAL PHYSICS LETTERS, 1984, 112 (01) : 1 - 9
[2] FULLY NUMERICAL HFS CALCULATIONS ON CR-2 - BASIS-SET TRUNCATION ERROR ON THE BOND LENGTH AND INTERACTION OF THE SEMICORE ORBITALS
SUNDHOLM, D
PYYKKO, P
LAAKSONEN, L
FINNISH CHEMICAL LETTERS, 1985, (02): : 51 - 55
[3] THE NUCLEAR-QUADRUPOLE MOMENT OF N-14 OBTAINED FROM FINITE-ELEMENT MCHF CALCULATIONS ON N+ (2P3P) P-1
OLSEN, J
SUNDHOLM, D
CHEMICAL PHYSICS LETTERS, 1994, 226 (1-2) : 17 - 21
[4] THE PREDICTION OF NUCLEAR-QUADRUPOLE MOMENTS FROM ABINITIO QUANTUM CHEMICAL STUDIES ON SMALL MOLECULES .1. THE ELECTRIC-FIELD GRADIENTS AT THE N-14 AND H-2 NUCLEI IN N-2, NO, NO+, CN, CN-, HCN, HNC, AND NH3
CUMMINS, PL
BACKSKAY, GB
HUSH, NS
AHLRICHS, R
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (12): : 6908 - 6917
[5] FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .2. APPLICATIONS TO LIMITED BASIS-SET SCF-MO WAVEFUNCTIONS
GERRATT, J
MILLS, IM
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04): : 1730 - &
[6] TWO-DIMENSIONAL, FULLY NUMERICAL MOLECULAR CALCULATIONS .10. HARTREE-FOCK RESULTS FOR HE-2, LI-2, BE-2, HF, OH-, N-2, CO, BF, NO+ AND CN-
SUNDHOLM, D
PYYKKO, P
LAAKSONEN, L
MOLECULAR PHYSICS, 1985, 56 (06) : 1411 - 1418
[7] The nuclear quadrupole moment of N-14 obtained from finite-element MCHF calculations on N2+ (2P; P-2(3/2)) and N+(2p(2); P-3(2) and 2p(2); D-1(2))
Tokman, M
Sundholm, D
Pyykko, P
Olsen, J
CHEMICAL PHYSICS LETTERS, 1997, 265 (1-2) : 60 - 64
[8] NOTE ON THE CHOICE OF BASIS-SET IN DENSITY-FUNCTIONAL THEORY CALCULATIONS FOR ELECTRONIC-STRUCTURES OF MOLECULES (TEST ON THE ATOMS FROM THE FIRST 3 ROWS OF THE PERIODIC-TABLE (2-LESS-THAN-OR-EQUAL-TO-N-LESS-THAN-OR-EQUAL-TO-Z-LESS-THAN-OR-EQUAL-TO-18), WATER, AMMONIA AND PYRROLE)
KRISTYAN, S
CHEMICAL PHYSICS LETTERS, 1995, 247 (1-2) : 101 - 111
[9] THE ROTATIONAL ZEEMAN EFFECT OF IMINES .2. CIS-ETHANIMINE AND TRANS-ETHANIMINE AND TRANS-SYN-PROPENIMINE AND TRANS-ANTI-PROPENIMINE, THEIR G-TENSORS, MAGNETIC-SUSCEPTIBILITY ANISOTROPIES, MOLECULAR ELECTRIC QUADRUPOLE-MOMENTS, N-14 NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS, AND N-14 SPIN-ROTATION COUPLING-CONSTANTS - A MICROWAVE SPECTROSCOPIC STUDY COMBINED WITH QUANTUM CHEMICAL CALCULATIONS
KRAUSE, H
SUTTER, DH
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1991, 46 (09): : 785 - 798

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