Ab initio calculation of vibrational Raman optical activity

被引:58
作者
Pecul, M
Ruud, K
机构
[1] Univ Warsaw, Dept Chem, PL-02093 Warsaw, Poland
[2] Univ Tromso, Dept Chem, N-9037 Tromso, Norway
关键词
Raman optical activity; ab initio; London orbitals;
D O I
10.1002/qua.20601
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
we review recent developments in the ab initio calculation of Raman optical activity (ROA) and discuss the applications of modern ab initio methods to the calculation of these properties, giving some examples of the kind of molecules and questions that can now be addressed using ab initio methodology. We also give some perspectives on future developments and applications of theoretical methods as an aid in understanding and analyzing ROA spectra. (c) 2005 Wiley Periodicals, Inc.
引用
收藏
页码:816 / 829
页数:14
相关论文
共 85 条
[1]   ELECTRIC AND MAGNETIC-PROPERTIES OF CO,HF,HCL AND CH3F [J].
AMOS, RD .
CHEMICAL PHYSICS LETTERS, 1982, 87 (01) :23-26
[2]  
[Anonymous], MODERN ELECT STRUCTU
[3]   AB-INITIO CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA USING GAUGE-INVARIANT ATOMIC ORBITALS [J].
BAK, KL ;
DEVLIN, FJ ;
ASHVAR, CS ;
TAYLOR, PR ;
FRISCH, MJ ;
STEPHENS, PJ .
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (41) :14918-14922
[4]  
Barron L. D., 1982, MOL LIGHT SCATTERING
[5]  
BARRON LD, 1982, MOL PHYS, V46, P839, DOI 10.1080/00268978200101621
[6]   VIBRATIONAL RAMAN OPTICAL-ACTIVITY OF ALANINE AS A FUNCTION OF PH [J].
BARRON, LD ;
GARGARO, AR ;
HECHT, L ;
POLAVARAPU, PL .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1992, 48 (02) :261-263
[7]   EXPERIMENTAL AND ABINITIO THEORETICAL VIBRATIONAL RAMAN OPTICAL-ACTIVITY OF ALANINE [J].
BARRON, LD ;
GARGARO, AR ;
HECHT, L ;
POLAVARAPU, PL .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1991, 47 (08) :1001-1016
[8]   RAYLEIGH AND RAMAN SCATTERING FROM OPTICALLY ACTIVE MOLECULES [J].
BARRON, LD ;
BUCKINGHAM, AD .
MOLECULAR PHYSICS, 1971, 20 (06) :1111-+
[9]   Recent developments in Raman optical activity of biopolymers [J].
Barron, LD ;
Hecht, L ;
Bell, AF ;
Wilson, G .
APPLIED SPECTROSCOPY, 1996, 50 (05) :619-629
[10]   RAMAN-SCATTERING OF CIRCULARLY POLARIZED-LIGHT BY OPTICALLY-ACTIVE MOLECULES [J].
BARRON, LD ;
BOGAARD, MP ;
BUCKINGHAM, AD .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (02) :603-605