Ab initio calculation of the anharmonic force and dipole fields of nitrogen trifluoride

被引：17

作者：

Tarroni, R ^{[1
]}

Palmieri, P ^{[1
]}

Senent, ML ^{[1
]}

Willetts, A ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 257卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(96)00526-X

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 anharmonic force and electric dipole fields of nitrogen trifluoride were obtained from ab initio computations using the second-order Moller-Plesset (MP2) level of theory for the harmonic part of the force field and dipole first derivatives and Hartree-Fock self-consistent field (HF-SCF) for higher order derivatives. Following a previously proposed procedure, the theoretical computations are further improved by fitting a small number of scaling parameters to a selected set of experimental observables.

引用

页码：23 / 30

页数：8

共 50 条

[41] Ab initio calibration study of the heat of formation, geometry, and anharmonic force field of fluoroacetylene
Persson, BJ
Taylor, PR
Martin, JML
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (14): : 2483 - 2492
[42] Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces
Fortenberry, Ryan C.
Huang, Xinchuan
Schwenke, David W.
Lee, Timothy J.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 119 : 76 - 83
[43] Ab initio Calculation of the Dipole Moment Function of the OH Radical Ground State
S. O. Adamson
D. D. Kharlampidi
G. V. Golubkov
M. I. Manzhelii
S. S. Nabiev
M. G. Golubkov
Russian Journal of Physical Chemistry B, 2018, 12 : 970 - 976
[44] Ab initio calculation of the enhancement of the electric dipole moment of an electron in the YbF molecule
Parpia, FA
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1998, 31 (07) : 1409 - 1430
[45] Ab initio Calculation of the Dipole Moment Function of the OH Radical Ground State
Adamson, S. O.
Kharlampidi, D. D.
Golubkov, G. V.
Manzhelii, M. I.
Nabiev, S. S.
Golubkov, M. G.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 2018, 12 (06) : 970 - 976
[46] Ab initio calculation of the KRb dipole moments -: art. no. 022501
Kotochigova, S
Julienne, PS
Tiesinga, E
PHYSICAL REVIEW A, 2003, 68 (02):
[47] Ab initio determination of anharmonic phonon peaks
Parlinski, Krzysztof
PHYSICAL REVIEW B, 2018, 98 (05)
[48] AB-INITIO CALCULATION OF SPIN DIPOLE-DIPOLE INTERACTION IN GROUND-STATE TRIPLETS
WILLIAMS, GR
CHEMICAL PHYSICS LETTERS, 1974, 25 (04) : 602 - 604
[49] Anharmonic molecular force fields
Csaszar, Attila G.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2012, 2 (02) : 273 - 289
[50] Anharmonic force fields of bromofluoromethane
Gambi, Alberto
MOLECULAR PHYSICS, 2007, 105 (19-22) : 2829 - 2837

← 1 2 3 4 5 →