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

[1] Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2
Shanshan Ma
Meishan Wang
Yanli Liu
Chuanlu Yang
Lihan Chi
Qiushuang Xu
Journal of Molecular Modeling, 2021, 27
[2] Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2
Ma, Shanshan
Wang, Meishan
Liu, Yanli
Yang, Chuanlu
Chi, Lihan
Xu, Qiushuang
JOURNAL OF MOLECULAR MODELING, 2021, 27 (02)
[3] The use of ab initio anharmonic force fields in experimental studies of equilibrium molecular geometry
Kochikov, IV
Tarasov, YI
Spiridonov, VP
Kuramshina, GM
Saakjan, AS
Yagola, AG
JOURNAL OF MOLECULAR STRUCTURE, 2000, 550 : 429 - 438
[4] Ab initio calculation of the KRb dipole moments
Kotochigova, S.
Julienne, P.S.
Tiesinga, E.
Physical Review A - Atomic, Molecular, and Optical Physics, 2003, 68 (02): : 225011 - 225017
[5] Anharmonic force fields and spectroscopic constants of H2AsO: An ab initio study
Xu, Qiushuang
Wang, Meishan
Li, Gaoshang
Zhao, Yanliang
Yang, Chuanlu
MAIN GROUP CHEMISTRY, 2019, 18 (02) : 123 - 137
[6] Ab initio anharmonic force field and ab initio and experimental equilibrium structures of formyl chloride
Demaison, J
Boggs, JE
Rudolph, HD
JOURNAL OF MOLECULAR STRUCTURE, 2004, 695 : 145 - 153
[7] An ab initio anharmonic force field of SiHCl3
Zheng, JJ
He, SG
Hu, SM
Zhu, QS
MOLECULAR PHYSICS, 2003, 101 (08) : 1165 - 1170
[8] Ab initio anharmonic force field and equilibrium structure of propene
Demaison, J.
Rudolph, H. D.
JOURNAL OF MOLECULAR SPECTROSCOPY, 2008, 248 (01) : 66 - 76
[9] Ab initio calculation of the vibrational magnetic dipole moment
Bour, P
Tam, CN
Keiderling, TA
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (51): : 17810 - 17813
[10] AB-INITIO SCF CALCULATION OF FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES IN METHANOL
HA, TK
MEYER, R
GUNTHARD, HH
CHEMICAL PHYSICS LETTERS, 1973, 22 (01) : 68 - 70

← 1 2 3 4 5 →